Message from Division Chair
The field of condensed matter physics, which overlaps with chemistry, materials science, and engineering, attempts to understand the physical properties of materials. This includes a broad range of topics including but not limited to:
- Structural, Electronic, Dielectric, Electrical, Magnetic, and Optical Properties of Materials;
- Novel Quantum Materials – superconductors, topological insulators, Weyl semimetals, and quantum spin liquids;
- Magnetoelectric and multiferroic materials;
- 2D and 3D Magnetic Systems;
- Quantum Hall Effect;
- Energetic Materials;
- Semiconductors, Photovoltaics, Optoelectronics and Photonics;
- Magneto-Transports, Magnetic Interfaces and Spintronics;
- Complex Oxides and Emergent Phenomena.
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Invited Speaker
Multiscale Modeling Approach to Design Materials
Developing sustainable and renewable energy technologies is one of today’s major global challenges. Many of the current technologies that produce clean energy, fuels, and value-added chemicals depend on catalysts– materials that selectively speed up desired chemical reactions. A fundamental understanding of how and why these catalysts work at the smallest scales—molecular to atomic scale, would allow us to design novel materials that are cost-efficient, more
sustainable, and better for the environment. Over the past few decades, progress in both experimental and theoretical methods, especially computational modeling, in catalysis and surface science, has allowed researchers to obtain atomic‐scale insights into catalytic science, such as bond-forming and breaking processes inherent to catalysis. In this presentation, I will share our group’s recent work on the development of materials for energy and sustainability using
a multiscale modeling approach that combines first principles density functional theory calculations, kinetic modeling, and machine learning. I will focus on two main areas, thermal and electrocatalysis, and showcase some examples of successful development of an integrated multiscale approach to material design.
Invited Speaker
Magnetic Topological Materials and Phenomena
Magnetic topological materials represent a rapidly advancing frontier in condensed matter physics, where the interplay between nontrivial band topology and magnetic order gives rise to a rich spectrum of emergent quantum phenomena. By breaking time-reversal symmetry, magnetism enables novel topological phases that are inaccessible in nonmagnetic systems, including magnetic topological insulators, magnetic Weyl semimetals, and axion insulators. Experimental realizations of magnetic topological states, emphasizing the role of symmetry, spin-orbit coupling, and exchange interactions in shaping electronic structure. In my talk, I will discuss layered materials ranging from intrinsic magnetic topological insulators (MnBi 2 Te 4 ) to Wely semimetals (EuZn 2 As 2 ) to quantum spin liquid candidate (CsNdSe 2 ). Special attention is given to phenomena observed under high magnetic field. Ongoing challenges and future directions are outlined.
Invited Speaker
Metal Organic Frameworks as Porous Materials
Royal Swedish Academy of Sciences declared Nobel-prize of Chemistry – 2025 to three great scientists for their contribution on ‘development of Metal Organic Frameworks- MOFs’. It was a great honor to the whole community working in MOFs as the materials are rising as amazing sponge crystals with many applications. Metal organic frameworks (MOFs) are special type of porous materials designed with metal atoms/centers communicated via organic ligands. Because of their tunable pores and reactivity of metal centers, thousands of new devices can be formed as per demand in energy efficient to environmental issues and water harvesting to drug delivery in human body. We have used first-principles method of calculations to explore the selective adsorption, detection of toxic gases and loading capacity of carbon based M-MOF-74. In ANPA meeting, I will talk about the role of metal centers as primary adsorption site and usefulness of cluster structure (of MOFs) to study their MOF properties.
Invited Speaker
Spin Pumping Driven By Magnon-photon Polaritons In A Ferromagnet-coplanar Superconducting Resonator Hybrid System
Magnon-microwave photons coupling arises from the dipolar interaction between the magnetic moment of magnons and the oscillating microwave magnetic field. High-quality coplanar superconducting resonators can facilitate such coupling due to their low loss and high sensitivity. Here, we demonstrate spin pumping driven by a strongly coupled magnon-photon system using a ferromagnet-coplanar superconducting resonator hybrid system at 1.4 K. A high-quality NbN superconducting resonator loaded with a macroscopic yttrium iron garnet /Pt bilayer sample in a flip-chip configuration is used. Electrical readout via the spin pumping and inverse spin-Hall effect reveals characteristic coupling features, including avoided level crossing and linewidth broadening. The microwave photon-magnon coupling strength obtained by combined spin pumping and inverse spin-Hall effect measurements is compared to microwave transmission experiments. Microwave power-dependent measurements reveal a decrease in the coupling strength with increasing microwave power alongside the onset of nonlinearities of the superconducting resonator above a critical threshold of the microwave power.
Division Schedule
Please look below for detailed schedule.
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Abstract Number: ANPA2026N00013 Presenting Author: Rongying Jin (Invited) Co-Authors: nan Presenter's Affiliation: University of South Carolina, SC, USA Title: Magnetic Topological Materials and Phenomena Location: Virtual Presentation Show/Hide Abstract Magnetic topological materials represent a rapidly advancing frontier in condensed matter physics, where the interplay between nontrivial band topology and magnetic order gives rise to a rich spectrum of emergent quantum phenomena. By breaking time-reversal symmetry, magnetism enables novel topological phases that are inaccessible in nonmagnetic systems, including magnetic topological insulators, magnetic Weyl semimetals, and axion insulators. Experimental realizations of magnetic topological states, emphasizing the role of symmetry, spin-orbit coupling, and exchange interactions in shaping electronic structure. In my talk, I will discuss layered materials ranging from intrinsic magnetic topological insulators (MnBi2Te4) to Wely semimetals (EuZn2As2) to quantum spin liquid candidate (CsNdSe2). Special attention is given to phenomena observed under high magnetic field. Ongoing challenges and future directions are outlined.
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Abstract Number: ANPA2026N00017 Presenting Author: I. Dante James Co-Authors: Iftakhar Bin Elius;Anup Pradhan Sakhya;Nathan Valadez;Milo Sprague;Himanshu Sheokand;Arun Kumay;Andrez Ptok; Dariusz Kaczorowski;Madhab Neupane Presenter's Affiliation: University of Central Florida Title: Electronic Band Structure Oof a Nodal Line Semimetal Candidate ErSbTe Location: Virtual Presentation Show/Hide Abstract The lanthanide-based antimony tellurides (LnSbTe, Ln = lanthanides) have emerged as a playground of symmetry, topology and magnetic ordering in addition to 4f electronic bands. In this research, electronic, thermodynamic transport studies of a nodal line semimetal candidate ErSbTe, followed by theoretical calculation of electronic band structure using density functional theory (DFT) and experimental observation of electronic band structure utilizing angle-resolved photoemission spectroscopy (ARPES). Temperature dependent electrical resistivity and thermodynamic measurements, coherently show paramagnetic to anti-ferromagnetic phase transition approximately at 1.94 K, in addition to another sharp anomaly at 1.75 K. Theoretically calculated band structure and ARPES based experimental measurements exhibit bulk electronic bands projected to form Dirac crossings over the Fermi energy parallel to the ?–X high symmetry direction, at different incident photon energies, indicating nodal line extending across X-R high symmetry direction, protected by non-symmorphic symmetry."
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Abstract Number: ANPA2026N00018 Presenting Author: Milo X. Sprague Co-Authors: Milo X. Sprague; Mazharul Islam Mondal; Anup Pradhan Sakhya; Resham Regmi; Surasree Sadhukhan; Arun K. Kumay; Himanshu Sheokand; Igor Mazin; Nirmal Ghimire; Madhab Neupane Presenter's Affiliation: University of Central Florida Title: Observation of G-wave Altermagnetic Spin-splitting in a Layered Transition-metal Dichalcogenide Location: Virtual Presentation Show/Hide Abstract Altermagnetism represents an emerging magnetic phase that combines key features of both ferromagnets and antiferromagnets, offering symmetry-driven spin polarization without net magnetization. Layered materials provide a particularly advantageous platform for such states, enabling integration with multiferroic functionality and potential applications in tunnel magnetoresistance devices. Here, we identify a previously unexplored intercalated transition-metal dichalcogenide as a candidate g-wave altermagnet. Through a combination of experimental characterization and first-principles calculations, we examine its electronic structure and temperature-dependent properties, revealing signatures consistent with altermagnetic order. These results highlight intercalated transition-metal dichalcogenides as a flexible platform for realizing and tuning altermagnetism in low-dimensional systems.
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Abstract Number: ANPA2026N00020 Presenting Author: Tej Nath Lamichhane Co-Authors: nan Presenter's Affiliation: University of Central Oklahoma Title: Analytical Modeling And Independent Implementation of a Halbach Array PmSm Location: Virtual Presentation Show/Hide Abstract This work presents an independent study of a Halbach array permanent magnet synchronous motor (PMSM) through analytical modeling and simulation. The project reproduces key results from published literature and evaluates air-gap flux density, flux linkage, and back-EMF characteristics. Parametric variations in magnetization angle, pole width, and slot geometry are investigated to understand their influence on motor performance. The study serves as a learning-based validation and extension of existing models, with proper attribution to prior works.
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Abstract Number: ANPA2026N00025 Presenting Author: Matthew Stitz Co-Authors: Ganesh Pokharel; Stephen Wilson Presenter's Affiliation: University of West Georgia Title: A Study of Ti-doping In The Kagome Metal Kv3Sb5 Location: Virtual Presentation Show/Hide Abstract Kagome metals consist of a unique atomic lattice structure made up of corner-sharing triangular lattice points, which give rise to interesting electronic properties such as superconductivity and charge density waves. KV3Sb5 is a recently discovered 2D superconductor with Tc of ~1 K. We synthesized hole-doped KV3Sb5 with Ti substituting the V-sites, and then performed x-ray diffraction (XRD) and magnetization measurements. The XRD shows that the Ti-atoms substituted the V-atoms on the Kagome lattice sites, preserving crystal symmetry. This substitution introduces hole doping into the parent compound because Ti has fewer valence electrons than V-atoms. We observe that the lattice unit cell expands slightly in KV2.85Ti0.15Sb5 compared to the parent compound due to the larger radius of the Ti-atom. The superconducting Tc elevates in KV2.85Ti0.15Sb5 compared to the parent compound while suppressing the charge density wave order. Magnetic measurement data also reveals that the Tc suppresses with the applied magnetic field. Our study demonstrates a significant understanding of the effect of Ti-doping on the crystal structure and magnetic properties of KV3Sb5.
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Abstract Number: ANPA2026N00028 Presenting Author: Nathan Valadez Co-Authors: Nathan Valadez; Milo Sprague; Iftakhar Bin Elius; Dante James; Tetiana Romanova; Sami Elgalal; Grzegorz Chajewski; Florie Mesple; Ellis Thompson; Keng Tou Chu; Matthew Yankowitz; Andrzej Ptok; Dariusz Kaczorowski; Madhab Neupane Presenter's Affiliation: University of Central Florida Title: Electronic structure of a rare Earth based nodal line semimetal candidate LnSbTe Location: Virtual Presentation Show/Hide Abstract Lanthanide-based LnSbTe materials provide a platform to study the interplay between magnetism, spin–orbit coupling (SOC), and topological states, driven by the presence of rare-earth 4f orbitals and nonsymmorphic crystalline symmetry. These compounds crystallize in a tetragonal structure consisting of a square Sb lattice sandwiched between Ln–Te planes, hosting rich electronic and magnetic behavior. Across the LnSbTe family, angle-resolved photoemission spectroscopy (ARPES) measurements reveal a characteristic diamond-shaped Fermi surface, a topological state located at the X point, and a nodal line along multiple high-symmetry directions. Low-temperature bulk measurements indicate magnetic transitions from paramagnetic to antiferromagnetic order, with transition temperatures varying by lanthanide element. In this study, we present a comparative investigation of several LnSbTe members, combining ARPES, low-temperature transport, and density-functional theory (DFT) calculations to explore the influence of SOC on the electronic band structure and the evolution of magnetic and topological properties within this material family.
*M.N. acknowledges support from the National Science Foundation under CAREER award DMR-1847962 and the NSF Partnerships for Research and Education in Materials (PREM) Grant DMR-2121953
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Abstract Number: ANPA2026N00031 Presenting Author: Arun K Kumay Co-Authors: Arun K kumay; Sabin Regmi; Volodymyr Burtalim;Milo Sprague;Iftakhar Bin Elius; Mathew Matzelle;Raju Kalaivanan;Raman Sankar;Krzystof Gofryk; Arun Bansil ; Madhab Neupane Presenter's Affiliation: University of Central Florida Title: Electronic Structure and Magnetotrasport Measurement of a Structurally Distorted Nodal Semi-metal Ceass Location: Virtual Presentation Show/Hide Abstract LnXY (Ln = lanthanides, X = pnictogens, Y =chalcogens) compounds of ZrSiS-type provide
promising platforms to explore the interplay between crystal symmetry, topological band structures, magnetism, and 4f -electron correlations. Here, we investigate the bulk physical properties and electronic structure of a Ce-based LnXY compound, CeAsS, which crystallizes in a closely related but orthorhombically distorted structure. Magnetic, thermodynamic, and transport measurements identify a transition from a paramagnetic to an antiferromagnetic phase below a N´eel temperature of 9.55 K, along with multiple field-induced transitions that give rise to a complex magnetic phase diagram. Magnetotransport results indicate semimetallic behavior, with a non-saturating magnetoresistance reaching ?600 % at 1 K and 13 T. Angle-resolved photoemission spectroscopy (ARPES) data reveal that the Fermi surface is gapped out at other regions except around Y and Z points, where steep linear bands cross each other around ?170 meV below the Fermi level. These results
establish CeAsS as a promising system for studying the interplay among crystal symmetry, topology, and magnetism.
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Abstract Number: ANPA2026N00034 Presenting Author: Puja Thapa Co-Authors: nan Presenter's Affiliation: North Carolina State University Title: Self Detection Of Chiral Phonon Activated Spin Seebeck Effect in Tellurium Location: Virtual Presentation Show/Hide Abstract Chiral phonons—lattice vibrations carrying quantized angular momentum—offer a new route to control spin and heat in solids. These excitations emerge uniquely in chiral crystals such as ?-HgS, tellurium, and quartz. While their net angular momentum vanishes at equilibrium, nonequilibrium conditions can produce finite angular momentum polarization. Previous studies have shown that thermally excited chiral phonons can generate spin currents through electron–phonon interactions at chiral material/metal interfaces.
Here, we report the intrinsic chiral phonon-activated spin Seebeck effect (CPASS) in elemental tellurium, where thermally excited chiral phonons create spin polarization within the crystal itself. Unlike prior work, the spin polarization originates inside the chiral lattice rather than in an adjacent metal. This intrinsic CPASS is verified via self-detection using the inverse Rashba–Edelstein effect on the Te surface. The observed dependencies on heat current and chirality, supported by chiral phonon calculations, confirm the intrinsic nature of CPASS.
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Abstract Number: ANPA2026N00041 Presenting Author: Prem Raj Joshi Co-Authors: Prem Singh Saud Presenter's Affiliation: Department of Physics, Tribhuvan Multiple Campus, Tribhuvan University, Palpa, Nepal Title: Optimization of Electrical Performance of Tin-based Perovskite Solar Cells by Incorporating Density Functional Theory And Scaps-1D Simulations Location: Virtual Presentation Show/Hide Abstract This study presents optimized electrical parameter values for tin-based perovskite solar cells by integrating the Density Functional Theory (DFT) approach with SCAPS-1D simulations. Conventional lead-based perovskites are popular; however, the toxicity associated with them has been a serious issue. As an alternative to lead-based perovskite, tin-based perovskites have emerged as one of the promising candidates because of their non-toxicity and eco-friendly nature. This study utilized DFT to investigate materials' intrinsic properties such as bandgap, density of states, and optical absorption behaviour. The obtained values from DFT were used in SCAPS-1D simulations as input parameters. This study has considered a perovskite solar cell with the structure FTO/ TiO2 /CH3NH3SnI3/ Spiro-OMeTAD/Au. The PSC's performance was optimized by varying the thickness of the absorber layer, defect density, and carrier concentration. The simulation results revealed that the intermediate thickness of the absorbing layer gives an optimized value of power conversion efficiency (PCE), open-circuit voltage (Voc), fill factor (FF), and short-circuit current density (Jsc). Along with that, variations in defect density and carrier concentration also have an impact on the electrical parameters. This study reports optimized values of Jsc as 33.87 mA cm-2, Voc as 1.09 V, FF as 70.99%, and PCE as 26.28%.
Keywords: Solar Cell, Perovskite, SCAPS, Tin-based
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Abstract Number: ANPA2026N00016 Presenting Author: Dinesh Wagle (Invited) Co-Authors: nan Presenter's Affiliation: Laboratory for Physical Sciences Title: Spin Pumping Driven by Magnon-photon Polaritons in a Ferromagnet-coplanar Superconducting Resonator Hybrid System Location: Virtual Presentation Show/Hide Abstract Magnon-microwave photons coupling arises from the dipolar interaction between the magnetic moment of magnons and the oscillating microwave magnetic field. High-quality coplanar superconducting resonators can facilitate such coupling due to their low loss and high sensitivity. Here, we demonstrate spin pumping driven by a strongly coupled magnon-photon system using a ferromagnet-coplanar superconducting resonator hybrid system at 1.4 K. A high-quality NbN superconducting resonator loaded with a macroscopic yttrium iron garnet /Pt bilayer sample in a flip-chip configuration is used. Electrical readout via the spin pumping and inverse spin-Hall effect reveals characteristic coupling features, including avoided level crossing and linewidth broadening. The microwave photon-magnon coupling strength obtained by combined spin pumping and inverse spin-Hall effect measurements is compared to microwave transmission experiments. Microwave power-dependent measurements reveal a decrease in the coupling strength with increasing microwave power alongside the onset of nonlinearities of the superconducting resonator above a critical threshold of the microwave power.
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Abstract Number: ANPA2026N00042 Presenting Author: Krishna Joshi Co-Authors: nan Presenter's Affiliation: University of Connecticut Title: Doping Induced Electronic Ordering In Sr1-xlLaxCoO3 Location: Virtual Presentation Show/Hide Abstract Transition metal oxides are known for their competing quantum features, such as superconductivity, ferroelectricity, metal-insulator transition and charge ordering. Among them, charge ordering emerges as a prominent feature, however the exact origin of such phenomena and the consequences for physical properties are still being explored. Many Mott insulators show both electronic phase separation and charge ordering. One of the common examples is SrCoO3-y family. With different oxygen doping the compound separates into regions with differing charge balance and differing ferromagnetic phases. The stable phases are associated with the special oxygen concentrations of SrCoO3, SrCoO2.88 and SrCoO2.75 with ferromagnetic transition temperatures at 280 K, 220 K and 160 K. The soft X-ray scattering revealed distinct charge ordering for SrCoO2.75 and SrCoO2.88. The same overall Co charge balance can be achieved by mixing La onto Sr-sites rather than introducing oxygen vacancies. Soft X-ray scattering of Sr0.75La0.25CoO3 thin films reveals a subtle resonant peak at (1/5, 1/5, 1/5) crystallographic position enhanced by Co L-edges, indicating the formation of superlattice due to long range ordering that breaks the original symmetry. In the absence of magnetic phase separation, this feature may suggest the formation of charge ordering below critical temperature.
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Abstract Number: ANPA2026N00048 Presenting Author: Himanshu Sheokand Co-Authors: Arun K Kumay, Mazharul Islam Mondal, Milo Sprague, Ravinder Sharma, Jayan Thomas, Dariusz Kaczorowski, Andrzej Ptok, and Madhab Neupane1 Presenter's Affiliation: University of Central Florida Title: Observation of The Optical Phonons in ?-MnTe Films Location: Virtual Presentation Show/Hide Abstract The altermagnetic materials have emerged as model systems for studying spin-split electronic structures, yet controlled epitaxial growth on technologically relevant substrates remains challenging. Among the known candidates, MnTe stands out as a prominent altermagnetic material owing to its layered structure and high N´eel temperature. Here, we report the molecular beam epitaxy (MBE) growth of high-quality ?-MnTe thin films on GaAs(111)B substrates and provide a comprehensive analysis of the growth evolution and structural properties. Raman spectroscopy reveals multiple vibrational features of ?-MnTe including modes near 121, and 140 cm?1. Combined with firstprinciples phonon calculations, these features are identified as the Raman-active phonons of the hexagonal NiAs-type lattice. Our results show that the high crystalline quality of MBE grown ?- MnTe enables the complete experimental resolution of all symmetry-allowed Raman-active phonon modes, highlighting epitaxial ?-MnTe as a robust thin-film platform for investigating altermagnetism and its lattice-coupled excitations.
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Abstract Number: ANPA2026N00050 Presenting Author: Mazharul Islam Mondal Co-Authors: Anup Pradhan Sakhya; Milo Sprague; Resham Babu Regmi; Arun K Kumay; Himanshu Sheokand; Igor Mazin; Nirmal J Ghimire; Madhab Neupane Presenter's Affiliation: University of Central Florida Title: Electronic Structure of a Layered Altermagnetic Compound CoNb4Se8 Location: Virtual Presentation Show/Hide Abstract Altermagnetism has recently emerged as a distinct class of magnetic order that bridges key characteristics of conventional ferromagnets and antiferromagnets. Unlike ordinary antiferromagnets, altermagnets are predicted to host momentum-dependent spin-split electronic bands despite having nearly zero net magnetization and, in some cases, without requiring strong spin-orbit coupling. This unusual property makes altermagnetic materials highly attractive for spin-based electronic devices, where efficient spin-current generation and magnetic control without stray fields are desirable. However, direct experimental verification of altermagnetic band splitting remains relatively scarce, and identifying real materials with robust spin splitting near the Fermi level is an important challenge. Here, we investigate the electronic structure of CoNb?Se?, a layered transition-metal dichalcogenide in which Co atoms are ordered within the van der Waals gaps of the NbSe? host lattice. Using angle-resolved photoemission spectroscopy (ARPES), supported by first-principles density functional theory (DFT) calculations, we examine the low-energy electronic bands associated with this proposed altermagnetic phase. Bulk characterization through magnetization and electrical transport measurements reveals an antiferromagnetic transition below approximately 168 K, confirming the presence of long-range magnetic order at a relatively high temperature. Temperature-dependent ARPES measurements further reveal clear band splitting along the M–?–M high-symmetry direction, consistent with the calculated electronic structure and the expected momentum-dependent spin splitting of an altermagnetic state. Our results provide experimental evidence for spin-split electronic bands in CoNb?Se? and establish this material as a promising platform for studying altermagnetic quasiparticles in layered quantum materials. The observation of such splitting in a high-transition-temperature system may offer new opportunities for exploring spin-polarized electronic transport, anomalous Hall responses, and future spintronic applications based on antiferromagnetic materials with symmetry-protected spin textures.
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Abstract Number: ANPA2026N00051 Presenting Author: Fuad Samhouri Co-Authors: Ricardo Arriola; Jittin Thomas; Tej B. Limbu Presenter's Affiliation: University of Houston - Clear Lake Title: Surface-enhanced Raman Scattering on Mxene/gold Heterostructure Location: Virtual Presentation Show/Hide Abstract Surface-enhanced Raman spectroscopy (SERS) is a highly sensitive technique for molecular detection that enables trace and single-molecule detection. Emerging two-dimensional (2D) materials such as MXenes show great potential for non-noble metal–based SERS applications; however, the underlying enhancement mechanisms are still not fully understood. A deeper insight into these mechanisms is essential for designing improved SERS substrates capable of enabling single-molecule detection. In this study, we aim to decouple the electromagnetic (EM) and chemical (CM) contributions in MXene/Gold heterostructure-based SERS platforms. SERS measurements will be performed on Ti?C?T? MXene/gold heterostructure under different laser excitations using probe molecules such as methylene blue (MB), rhodamine 6G (R6G), and crystal violet (CV) to distinguish the roles of EM and CM mechanisms from the resulting spectra. This work is expected to provide insight into the individual and combined effects of EM and CM in enhancing Raman signals in MXene-based heterostructures and composite SERS substrates.
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Abstract Number: ANPA2026N00052 Presenting Author: Ricardo E. Arriola Co-Authors: Tej Limbu; Fuad Samhouri; Heather E. Berry; Jittin V. Thomas Presenter's Affiliation: University of Houston - Clear Lake Title: Resonant Surface and Cavity-Enhanced Raman Scattering on Ti?C?T? Coated TEM Grids Location: Virtual Presentation Show/Hide Abstract Resonant Surface and Cavity-Enhanced Raman Scattering on Ti?C?T? Coated TEM Grids
Ricardo Arriola, Faud Samhouri, Heather E. Berry, Jittin V. Thomas, Tej B. Limbu
Department of Mathematical, Applied, and Physical Sciences, University of Houston-clear Lake, Houston, TX, 77058, USA
Surface-enhanced Raman spectroscopy (SERS) and cavity-enhanced Raman spectroscopy (CERS) have gained considerable attention in the scientific community as powerful analytical techniques capable of detecting analyte molecules at the single-molecule level. Ti?C?T? MXene nanosheets are particularly promising for SERS applications due to their excellent electronic properties, hydrophilicity, and SERS activity. In this work, we investigate the fabrication of a hybrid structure in which Ti?C?T? MXene is coated onto a transmission electron microscopy (TEM) grid with an optimized hole size. We explore the resulting SERS and CERS effects, along with the underlying Raman enhancement mechanisms. Our results show that this hybrid substrate exhibits a resonant coupling of SERS and CERS under visible light excitation, leading to improved Raman sensing performance. The underlying mechanisms are also discussed in relation to the observed Raman intensities.
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Abstract Number: ANPA2026N00053 Presenting Author: Bashu Dev Khanal Co-Authors: Pashupati Dhakal; Shreyas Balachandran; Santosh Chetri; Peter J. Lee; Gianluigi Ciovati Presenter's Affiliation: Thomas Jefferson National Accelerator Facility Title: Effect of Heat Treatment and Material State on Flux Trapping in Niobium SRF Cavities Location: Virtual Presentation Show/Hide Abstract Trapped magnetic flux in superconducting radio-frequency (SRF) niobium cavities, represents a major contributor to radio-frequency (RF) losses. This study examines how flux expulsion and trapped flux sensitivity are influenced by the metallurgical state of niobium cavities. The investigation includes 1.3 GHz cavities fabricated from both standard and cold-worked niobium sheets, as well as a 3.0 GHz cavity made from standard niobium sheet, all subjected to various heat treatment conditions. Cavities fabricated from cold-worked niobium exhibited enhanced flux expulsion compared to the cavities fabricated from standard SRF-grade niobium sheets after heat treatment at 800 °C for 3 hours. However, after annealing at higher temperatures (900 °C and 1000 °C for 3 hours), both material types of cavities demonstrated similar flux expulsion behavior.
Sensitivity to trapped flux followed a consistent trend for all samples, decreasing with increasing heat treatment temperature and showing independent of the original material. Further analysis indicates that trapped flux sensitivity was found to depend more strongly on the final surface preparation than on the bulk microstructure. Microstructural study revealed that higher annealing temperatures lead to increased grain size, reduced grain boundary density, reduced precipitates, and a likely reduction in flux pinning centers.
Localized RF losses associated with trapped flux were also examined using temperature and magnetic field mapping on a 3.0 GHz cavity under varying residual magnetic fields. The results show that hotspot intensity increases with higher levels of trapped magnetic flux, indicating elevated RF losses. Additionally, hotspot and quench locations were shifted to the regions of localized magnetic flux trapping, providing direct evidence of vortex-induced dissipation in SRF cavities.
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Abstract Number: ANPA2026N00021 Presenting Author: Shiva Prasad Baral Co-Authors: Shesh Kant Adhikari; Dipak Raj Adhikari Presenter's Affiliation: Central Department of Physics, Tribhuvan University, Kirtipur Title: PRESSURE-INDUCED ELECTRONIC STATE AND VALENCE CHANGES OF SAMARIUM IN SAMARIUM MONOCHALCOGENIDES Location: In-Person Presentation, CDP Show/Hide Abstract Applying pressure to a solid compound alters its properties by altering the electronic configuration of its atoms. One of such effects is change in the valency of an element inside a compound . This study emphases on calculating how the valency of samarium varies with pressure in samarium monochalcogenides SmX (X = S, Se, Te). The valency changes have been calculated by using experimental data. The reported experimental pressure-volume relations of SmS, SmSe and SmTe have been regenerated by using the Birch–Murnaghan equation of state. Same calculations were also achieved by considering that samarium remains in a stable divalent electronic state. The change between experimental and calculated lattice constants at various pressures was then utilized to calculate the valency change. The valency of samarium is changed from 2 to 2.95099, 2.12206 and 2.55788 for SmS, SmSe and SmTe respectively. This method delivers a strong understanding of pressure induced change in electronic state of samarium i.e., change in valency of samarium.
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Abstract Number: ANPA2026N00032 Presenting Author: Mohan Bahadur Kshetri Co-Authors: Navin sharma; Kamal Khanal; Madhav Prasad Ghimire; Tika Ram lamichhane Presenter's Affiliation: Central department of Physics,Tribhuvan University,Nepal Title: Structural,electronic and adsorption properties of functionalized zinc oxide nanocluster Location: In-Person Presentation, CDP Show/Hide Abstract Structural, electronic, and adsorption properties of functionalized zinc oxide nanocluster
Mohan Bahadur Kshetri1,2, Navin Sharma1, Kamal Khanal1, Madhav Prasad Ghimire1, Tika Ram Lamichhane1?
1Central Department of Physics, Tribhuvan University (TU), Kirtipur, Nepal
2Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
E-mail: tika.lamichhane@cdp.tu.edu.np
Abstract:
A transition metal (TM)-doped zinc oxide nanocage like Zn12O12 can be used as an effective nanocluster for drug delivery, sensing, and targeted therapy. We analyzed structural, electronic, and drug adsorption properties of the functionalized zinc oxide nanocomplexes (NCs) with density functional theory using B3LYP functional and LANL2DZ basis set. An anticancer drug, fluorouracil (FU) was adsorbed to obtain the structurally stable FU/CuZn11O12, FU/FeZn11O12, and FU/NiZn11O12 functionalized systems, represented as NC1, NC2, and NC3, respectively. Among these NCs, NC3 offered the highest dipole moment of 8.08 Debye, moderate adsorption energy of -20.97 kcal/mol, and the lowest HOMO-LUMO gap of 2.44 eV. Furthermore, the additional quantum mechanical properties such as global reactivity descriptors, molecular electrostatic potential, non-covalent interactions, and reduced density gradient preferred NC3 as an anticancer drug carrier for the targeted therapy. These in silico results need experimental verifications to confirm effectiveness of the proposed nanocomplex toward drug delivery and therapy of cancer cells.
Keywords: Density functional theory; Functionalized nanocluster; Zn12O12 nanocage; Fluorouracil adsorption; Drug delivery
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Abstract Number: ANPA2026N00044 Presenting Author: Om Shree Rijal Co-Authors: Om Shree Rijal; Ganesh Paudel; Sadip Neapl; Sukrit Kumar Yadav Presenter's Affiliation: Tribhuvan University, Kathmandu Nepal Title: First-principles Study of Max Phase Ta2InN And Ti2InN Compounds Using PBE and PBE+u Functional to Examine their Physical Properties Location: In-Person Presentation, CDP Show/Hide Abstract Abstract: In this work, we study the structural,dynamical, electronic, and magnetic properties of Ta2InN and Ti2InN materials using density functional theory (DFT) with the VASP computational tools. The properties of these compounds are examined using two exchange correlation functional, PBE and PBE+U. The structural stability of these materials is confirmed from calculated parameters such as lattice constants, bond lengths, hexagonal ratios, and formation energies. The phonon dispersion curves shows the considered materials are dynamically stable. Band structure plots exhibits both Ta2InN and Ti2InN materials show metallic behavior in PBE and PBE+U functional, indicating good electrical conductivity, which is important for electronic devices. The density of states (DOS) and Partial Density of States (PDOS) shows that the materials are non-magnetic in PBE functional but become magnetic when the Hubbard U correction is applied. This tunable magnetic behavior is useful for designing spintronic devices. Due to their high stability, good conductivity, and controllable magnetic properties, these materials are promising for applications in spintronics, nanoelectronics, sensors, and advanced electronic devices.
Keywords: Band structure, DFT, Dynamical stability, Spintronic device
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Abstract Number: ANPA2026N00015 Presenting Author: Nurapati Pantha (Invited) Co-Authors: Dipak Adhikari; Ravi Karki; and Kapil Adhikari Presenter's Affiliation: Central Department of Physics, Tribhuvan University Title: Metal Organic Frameworks as Porous Materials Location: In-Person Presentation, CDP Show/Hide Abstract Royal Swedish Academy of Sciences declared Nobel-prize of Chemistry – 2025 to three great scientists for their contribution on ‘development of Metal Organic Frameworks- MOFs’. It was a great honor to the whole community working in MOfs as the materials are rising as amazing sponge crystals with many applications. Metal organic frameworks (MOFs) are special type of porous materials designed with metal atoms/centers communicated via organic ligands. Because of their tunable pores and reactivity of metal centers, thousands of new devices can be formed as per demand in energy efficient to environmental issues and water harvesting to drug delivery in human body.[1] We have used first-principles method of calculations to explore the selective adsorption, detection of toxic gases and loading capacity of carbon based M-MOF-74. In ANPA meeting, I will talk about the role of metal centers as primary adsorption site and usefulness of cluster structure (of MOFs) to study their MOF properties.
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Abstract Number: ANPA2026N00047 Presenting Author: Sagar Dahal Co-Authors: Dr. Prakash Khatri; Govinda Gaire; Dr. Santosh K.C; Dr. Hari Krishna Neupane; Prof. Dr. Narayan Prasad Adhikari Presenter's Affiliation: Central Department of Physics , TU, Kritipur, Kathmandu, Nepal Title: Electronic, Magnetic, and Transport Properties of RhSs3 And TlrhAsS3 Skutterudite Materials. Location: In-Person Presentation, CDP Show/Hide Abstract Skutterudite materials, characterized by their cage-like crystal structure, are widely recognized for their promising thermoelectric properties. In this study, the compounds RhAs? and TlRhAs? were investigated using density functional theory (DFT) combined with semi-classical Boltzmann transport theory to evaluate their thermoelectric potential. The calculated results confirm both structural and dynamical stability of the compounds. Electronic and magnetic analyses reveal metallic and non-magnetic behavior. The lattice thermal conductivity was estimated using phonon group velocities within Slack’s model. Furthermore, key transport parameters, including the Seebeck coefficient, electrical conductivity, and electronic thermal conductivity, were systematically evaluated. The obtained results indicate a moderate power factor, suggesting that these compounds possess potential for thermoelectric applications. The thermoelectric performance of both compounds was evaluated through the calculation and comparison of the figure of merit (zT), which was found to be sufficiently high, indicating their potential as efficient thermoelectric materials. These findings suggest that the studied materials could contribute to energy sustainability by enabling effective waste heat recovery, thereby supporting global efforts toward sustainable development, particularly in addressing energy-related challenges.
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Abstract Number: ANPA2026N00043 Presenting Author: Saroj Kafle Co-Authors: Leela Pradhan joshi Presenter's Affiliation: T U Title: Activated Carbon from Alnus Nepalensis Bark with MnoO2 Composites for Supercapacitor Electrode Location: In-Person Presentation, CDP Show/Hide Abstract In modern times, the rising demand for energy storage has increased interest in the exploration of efficient energy storage devices. Supercapacitors fulfill this demand by offering high power density and long cycle life, making them strong alternatives to conventional batteries. This research focuses on the synthesis and electrochemical characterization of activated carbon derived from Alnus nepalensis (Utis) bark and its nanocomposites with manganese dioxide (MnO?) for supercapacitor electrode applications.
In this work, Alnus nepalensis bark was carbonized at 600°C under a nitrogen atmosphere after chemical activation with zinc chloride (ZnCl?) in a 1:1 ratio. The as-prepared activated carbon (AC) exhibited an amorphous structure, confirmed by X-ray diffraction (XRD), and oxygen-containing functional groups were identified through Fourier Transform Infrared Spectroscopy (FTIR). On the other hand, MnO? nanoparticles were synthesized via a co-precipitation method and mixed with AC in different weight ratios of ACA:Mn600 (1:1, 1:2, and 2:1) to prepare composite electrodes.
Electrochemical characterization of the electrodes was performed in a three-electrode system using a 6 M KOH electrolyte solution. Cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) results showed that the ACA:Mn600 (2:1) composite exhibited the highest specific capacitance, enhanced energy and power densities, and good cycling stability over 1000 cycles. Its Nyquist plot revealed low charge-transfer resistance and ideal capacitive behavior, confirming efficient ion diffusion within the porous structure.
Hence, Alnus nepalensis bark biomass can be utilized as a low-cost, environmentally friendly supercapacitor electrode material. The composite of activated carbon with MnO? significantly improves the electrochemical properties, making the hybrid electrode a promising candidate for sustainable supercapacitor applications.
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Abstract Number: ANPA2026N00029 Presenting Author: Ganesh Paudel Co-Authors: Sadip Nepal; Omshree Rijal; Prakash Aryal; Surya Kumari Joshi; Hari krishna Neupane; Dinesh Kumar Chaudhay Presenter's Affiliation: Tribhuvan University, Kathmandu, Nepal Title: Gas Sensing Properties of Eco-friendly Synthesized Zno Ultrafine Particles Using Mugwort Leaves Extract Location: In-Person Presentation, CDP Show/Hide Abstract Gas Sensing Properties of Eco-Friendly Synthesized ZnO Ultrafine Particles Using Mugwort Leaves Extract
Ganesh Paudel, Sadip Nepal1, Omshree Rijal1, Prakash Aryal1, Sukrit Kumar Yadav1, Surya Kumari2 Joshi, Hari krishna Neupane3, Dinesh Kumar Chaudhay1*
1Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu 44600, Nepal
2Central Department of Chemistry, Tribhuvan University, Kathmandu 44618, Nepal
3 Central Department of Physics, Tribhuvan University, Kritipur, Kathmandu 44618, Nepal
Corresponding author Email:din.2033@gmail.com or dinesh.chaudhary@ac.tu.edu.np
Abstract: Pure ZnO (T0) and Av doped ZnO (T5) nanoparticles (NPs) were synthesized via a precipation method, and their optical, structural, morphological, and gas sensing properties were investigated. The samples were characterized using UV-vis spectroscopy, Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), and Scanning electron microscopy (SEM). The optical analyses revealed a red shift in the absorption, edge from 378 nm for T0 to 380 nm for T5 while the band gap energies suggested the nature of both insulators and wide range semiconductors for the synthesized NPs. The XRD analysis confirmed the polycrystalline nature and cubic structures. The structural analysis revealed the polycrystalline and wurzite structure with larger crystallite size (20.29±1.83 nm) and strain (6.06±0.92) of sample T5 than that of T0 (crystallite size, 17.59±0.36 and strain, 6.12±0.66), indicating the higher stability of T5. Transmission electron microscopy (TEM) confirmed the transformation of grains of diameter 48.96±0.68, and length, 85.66 ± 2 nm for T0 to the grains of diameter , average diameter for T0 into elongated grains of diameter, 69.80 ±3.01 nm and length, 122.85 nm for T5, which is advantageous for gas sensing applications.
Keywords: ZnO, Green synthesis, Morphology modification, Elongated grain, Ammonia sensing, Room temperature
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Abstract Number: ANPA2026N00038 Presenting Author: Karishma Rana Co-Authors: nan Presenter's Affiliation: Amrit Campus, Tribhuvan University Title: Structural, Electronic, And Magnetic Properties Of Ga-doped Sno$_2$ Monolayer By Density Functional Theory And Its Gas Sensing Application Location: In-Person Presentation, CDP Show/Hide Abstract The structural, electronic, and magnetic properties of the hexagonal SnO$_2$ monolayer before and after doping with gallium are studied using different functionals of density functional theory (DFT). The SnO$_2$ monolayer is a non-magnetic, wide band gap semiconductor, with an indirect band gap of 2.646 eV from GGA Perdew Burke Erzenhof (PBE) approximation, 2.527 eV from PBE+U, and 3.062 eV from Strongly Constrained and Appropriately Normed (SCAN) functional. After doping with a gallium atom, it acquires a net magnetic moment. The band gap of the monolayer significantly decreases after doping, while it still maintains a hexagonal structure. The gas sensing application of doped and undoped SnO$_2$ monolayers has also been explored using PBE and PBE+U approximations of DFT.
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Abstract Number: ANPA2026N00033 Presenting Author: Bikram Lama Co-Authors: Jagadish Yadav Presenter's Affiliation: Tribhuvan University Title: Investigating the multiple physical properties of ZrCoSn half-Heusler compound: A DFT approach Location: In-Person Presentation, CDP Show/Hide Abstract Half-Heusler compounds have wide applications in electronic fields. In this work, we investigated the multiple physical properties of ZrCoSn half-Heusler compound using DFT method. For structural properties, we calculated bond length between two nearest atom and ground state energy. For mechanical properties, we calculated their elastic constants and modulus of rigidity, confirming structurally and mechanically stability ZrCoSn. The results shows that ZrCoSn is ductile, anisotropic. For dynamical properties, we plotted phonon dispersion curve; confirming the dynamically stability of the compound. For electronic and magnetic properties, we analyzed band structures, DOS, and PDOS plots; it shows that ZrCoSn is non-magnetic, small band gap semiconducting material. For optical properties, we analyzed dielectric function, absorption, extinction, reflectivity, refractivity and energy loss function. The dielectric function plots show that materials respond to lower photon energies. The absorption and reflection plots suggest potential applications in UV shielding. Additionally, refractive and extinction coefficient plot shows that opacity increased in visible region. By analyzing these findings, we conclude that ZrCoSn is promising material in the field of photonics, UV radiation shielding and devices requiring high ductility and mechanical stability.
Keywords: Heusler, DFT, Semi-conductor, Optical
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Abstract Number: ANPA2026N00024 Presenting Author: Chitra Raj Joshi Co-Authors: nan Presenter's Affiliation: Central Department of Physics, Tribhuvan University Title: Density Functional Investigation Of Electronic And Topological Properties Of The Kagome Metal Kti3bi5 Location: In-Person Presentation, CDP Show/Hide Abstract Kagome materials have recently attracted significant interest due to
their exotic electronic structures and potential for emergent quantum phases. In
this work, we present a comprehensive density functional (DFT) investigation of
the kagome metal KTi3Bi5, focusing on its structural, electronic, Fermi-surface, and
topological properties under ambient conditions and applied hydrostatic pressure. Our
calculations reveal that the low-energy electronic states are dominated by Ti-d and
Bi-p orbitals, giving rise to hallmark kagome features including flat bands, Dirac-
like dispersions, type-II Dirac points, and pronounced van Hove singularities in close
proximity to the Fermi level. The Fermi surface exhibits pronounced pressure-driven
reconstructions involving pocket closure, splitting, and merging, signaling multiple
Lifshitz transitions and underscoring the strong sensitivity of kagome-derived electronic
states to external compression. These Fermi-surface topological changes are found to
be in direct correspondence with pressure-induced modifications of the electronic band
structure, where systematic variations in band crossings and electron–hole character
govern the emergence or disappearance of Fermi-surface pockets. Furthermore, Z2
topological analysis reveals nontrivial topological indices for several occupied bands,
accompanied by topological surface states that are highly pressure sensitive, exhibiting
the emergence of new states at moderate pressure, suppression of pristine-phase TSS
at higher pressures, and a systematic shift of the remaining states to higher binding
energies. Hydrostatic compression induces anisotropic lattice contraction, driving
substantial reshaping of the electronic structure. Overall, these results establish
KTi3Bi5 as a strongly correlated kagome system in which flat bands, Dirac fermions,
and pressure-tunable topological states cooperatively govern its electronic behavior,
positioning it as a promising platform for exploring emergent quantum phases such as
electronic nematicity and unconventional superconductivity
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Abstract Number: ANPA2026N00019 Presenting Author: Sukrit Kumar Yadav Co-Authors: Ganesh Paudel, Sukrit Kumar Yadav, Om Shree Rijal, Hari Krishna Neupane, and Rajendra Parajuli Presenter's Affiliation: Central Department of Physics, Tribhuvan University Title: Functional-Dependent Structure-Property Relationships, Anisotropic Mechanical Properties, and Infrared Optical Response of Ta?InC and Ti?InC MAX Phases for Mechanically Engineered and Optoelectronic Devices Location: In-Person Presentation, CDP Show/Hide Abstract MAX phase materials possess unique tunable metallic and ceramic physical properties which make them a preferred candidate for applications in various fields such as high temperature devices, spintronics, optoelectronics, and energy storage devices. In present work, the physical properties of Ta2InC and Ti2InC MAX phase materials have been investigated by using first principles calculations in a comparative way for potential device application selectivity. The calculations were performed using VASP computational software by employing two exchange correlations functions namely GGA: PBE and GGA: PBE+U. The calculation of structural parameters, stiffness tensor, and phonon dispersion curves indicated that the considered materials exhibit structural, mechanical, and dynamical stability respectively. The calculated bond length, bond angles, lattice parameters, formation energy, and volume of unit cell suggested the structural stability of the material. Stiffness tensor elements have been calculated to investigate mechanical properties. Young’s modulus, shear modulus, bulk modulus, Poisson’s ratio, Pugh’s ratio, linear compressibility, and Vicker’s Hardness have been calculated using Voigt-Reuss-Hill approximations. Thorough analysis of anisotropic properties was done by calculating various anisotropy indices along with directional dependent 3D plots of strength of various mechanical properties in real space with their minimum and maximum values. The value of Poisson’s ratio and Pugh’s ratio revealed brittle nature, while Cauchy pressure shows the materials’ ionic bonding. Similarly, we have calculated the free energy, Specific heat capacity, Entropy, and Debye temperature of Ta2InC and Ti2InC materials from phonon density of state. Furthermore, electronic band structure revealed the metallic behavior and density of state (DOS), and projected density of state (PDOS) showed the non-magnetic for PBE and magnetic for PBE+U functional. The optical parameters of the considered MAX Phases have been investigated by studying its dielectric function, reflectivity, absorptivity, refractive index, extinction coefficient, and energy loss function for all regions of electromagnetic spectrum. Both materials showed noticeable dielectric responses in infrared regions. Both materials showed distinctive reflectance for in-plane and out-plane light orientation for different spectral regions. However, a higher reflectance in infrared and extreme UV regions and comparatively decreased reflectance for visible and low UV regions have been noted. Both the materials showed a fluctuating but increasing trend of absorptivity and energy loss for increasing photon energies. Refractive index within the infrared region is found to be five to twenty-five times greater than other regions of the spectrum, and a similar trend is observed for extinction coefficient too. These properties can be selectively harnessed for infrared devices, optoelectronic devices, coating, and energy storing purposes.
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Abstract Number: ANPA2026N00039 Presenting Author: Puskar Raj Sharma Co-Authors: nan Presenter's Affiliation: Tribhuvan University Title: Structural And Reactivity Behavior of Didanosine Ffrom Quantum Chemical Calculation Location: In-Person Presentation, CDP Show/Hide Abstract In this study, we have investigated the structural, electronic, and spectroscopic characteristics of the antiviral nucleoside analogue didanosine using Density Functional Theory (DFT) at the RB3LYP/3-21G(d,p) level. The optimized geometry reveals a stable molecular configuration with a minimum ground-state energy of ?9.648 × 10? kcal mol?¹, while calculated bond lengths and bond angles fall within expected theoretical ranges, confirming structural stability. Frontier molecular orbital analysis shows HOMO and LUMO energies of ?5.924 eV and ?0.728 eV, respectively, with a significant energy gap of 5.196 eV, indicating high kinetic stability and low chemical reactivity. Global reactivity descriptors further suggest moderate electrophilic behavior, supported by electronegativity (3.326 eV) and electrophilicity index (2.132 eV). MEP mapping identifies electron-rich regions around oxygen and nitrogen atoms, highlighting probable reactive sites for intermolecular interactions. Vibrational analysis shows that the molecule possesses 81 normal modes, with characteristic FT-IR and Raman peaks corresponding to NH? stretching (~3520 cm?¹), C=O stretching (~1792 cm?¹), and CH vibrations in the 3000–3200 cm?¹ region, confirming the presence of key functional groups., while NBO results reveal strong intramolecular charge transfer interactions contributing to molecular stabilization. These findings provide a comprehensive understanding of the electronic structure and reactivity of didanosine, which is crucial for predicting its interaction with biological targets. The insights gained from this study can aid in the rational design of improved nucleoside analogues with enhanced stability and efficacy, thereby supporting future developments in antiviral drug research and computational drug design.
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Abstract Number: ANPA2026N00046 Presenting Author: Prakash Aryal Co-Authors: nan Presenter's Affiliation: Amrit campus Title: Investigating the Physical Properties Of Zr2FeSb Full-heusler Compound: First-principles Calculation Location: In-Person Presentation, CDP Show/Hide Abstract Abstract
In this work, we study the structural, electronic, and magnetic properties of Zr2FeSb full-Heusler compound using density functional theory (DFT) method using VASP computational software. The properties of the compound are examined using exchange PBE functional. The structural stability of these materials is confirmed from calculated its lattice constants, bond lengths, and formation energy. The phonon dispersion curves show that considered compound is dynamically stable. Band structure plot of Zr2FeSb exhibits metallic behaviour, which indicating that it has good electrical conductivity, the density of states (DOS) and Partial Density of States (PDOS) of considered compound shows that it has non-magnetic in nature. Therefore, studied compound can be used in the field of devices applications.
Keywords: Band structure, DFT, dynamical stability, electronic properties.
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Abstract Number: ANPA2026N00045 Presenting Author: Mahendra Adhikari Co-Authors: Dinesh Thapa Presenter's Affiliation: Patan Multiple Campus, Tribhuban University Title: DESIGN AND FABRICATION OF NANOPOROUS CARBON FROM DIOSPYROS MALABARICA (TIJU) SEED FOR SUPERCAPACITOR APPLICATIONS CARBON Location: In-Person Presentation, CDP Show/Hide Abstract For the development of porous carbon materials, biomass is a sustainable carbon source. Biomass is a sustainable carbon source. Biomass carbon has been widely investigated in sensing, separation, and energy storage and conversion applications because of its high surface area, tunable porosity, surface functionalities, and high chemical stability. In this study, activated carbon was synthesized from different chemical activators (potassium hydroxide (KOH), zinc chloride (ZnCl?), and phosphoric acid (H?PO?)) and carbonized under nitrogen gas at 600 °C and named TK_600, TZ_600, and TH_600, respectively. The disordered nature, morphology, and surface functional groups of ACs were examined by Raman, SEM, and FTIR. The electrochemical properties of the AC electrode were studied in 6M KOH in the potential range of -1.0 to 0 V using cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS) techniques in a three-electrode system. In all, TK_600 shows a higher capacitance of 271 A/g, followed by TZ_600 and TH_600 of 249 A/g and 177 A/g, respectively, at 0.25 A/g current density. TZ_600 showed 95.75 cyclic retention, followed by TK_600 (94%) and TH_600 (93.57%) after 5000 cycles at 20 A/g. EIS analysis revealed TZ-600 showed the lowest ohmic resistance and the best ion transport. TK_600 exhibited the highest capacitive behavior due to a larger surface area but a more heterogeneous structure. TH_600 showed higher resistance and restricted diffusion, indicating that the activation method strongly influences charge transfer and ion diffusion properties. Tiju, a plentiful, self-grown biomass that indirectly contributes to carbon emissions, is being used to prepare nanoporous carbon that has great potential as an electrode material in energy storage applications.
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Abstract Number: ANPA2026N00026 Presenting Author: Krishna Baduwal Co-Authors: nan Presenter's Affiliation: Central Department Of Physics, Kirtipur Title: Structural, Transport and Thermodynamics Properties of Promethazine Location: In-Person Presentation, CDP Show/Hide Abstract This study explores the transport and thermodynamic properties of Promethazine
in water using molecular dynamics simulations. The solubility and dissolution rate of
drugs, which are key for oral drug absorption, depend on factors like diffusion coeffi-
cient and solvation-free energy. In this work, we have studied the thermodynamics and
transport properties of Promethazine through Molecular Dynamics Simulations using
the SPC/E water model and the GROMOS force field. The solvation free energy of
Promethazine in water at 310 K has been calculated using thermodynamic integration
(TI) and free energy perturbation (FEP) based methods, using TI, TI-cubic, BAR and
MBAR in 21 coupling constant (??) values. Additionally, the self-diffusion coefficients
have evaluated at 310 K using Einstein’s relations and the binary diffusion coefficients
using Darken’s relations, while shear viscosities of both Promethazine and water were
obtained from productions simulations with Einstein’s relation. The structural and sol-
vation characteristics were further explored by analysis of the radial distribution function
(RDF) and the time evolution of the solvent-accessible surface area (SASA). Further,
hydration dynamics of Promethazine have studied using Python. The average nearby
water molecules around Proemethazine have found 39. Overall, these findings provide
valuable insight into the solvation behavior and physical properties of Promethazine in
aqueous environments.
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Abstract Number: ANPA2026N00040 Presenting Author: Mana Prasad Neupane Co-Authors: Hari Krishna Neupane; Sukrit Kumar Yadav; Kamal Khanal; Karan Deuba; Arpan Pokharel; Om Shree Rijal. Presenter's Affiliation: Central Department of Physics Title: Comprehensive study of the structural, electronic, magnetic, mechanical, dynamical, thermal and optical properties of monolayer WTe2 compound via DFT approach Location: In-Person Presentation, CDP Show/Hide Abstract The potential applications of the materials are determined by their intrinsic properties. In this work
we have employed first principles calculations based on density functional theory within GGA
PBE framework to investigate the structural, electronic, magnetic, mechanical, dynamical, thermal,
electronic, magnetic, and optical properties of (3×3) supercell of Tungsten ditelluride (WTe2)
compound. The ground state energy of the supercell structure is found to be –238.10 eV confirming
to be structural stability. We have analyzed the band structure, density of states (DOS), and partial
density of states (PDOS) plots and confirmed the material as a direct band gap p-type
semiconductor with non-magnetic properties. The mechanical properties of WTe2 are studied by
calculations of elastic constants. It is found to be stable, anisotropic, and ductile in nature. Further,
we have confirmed the dynamical stability of the material through the phonon dispersion curve.
Based on the calculations of phonon velocities and Debye temperature, it is found that the material
has a low value of specific heat capacity. Optical analysis exhibits that the material has transparent
and anisotropic behavior at higher photon energies with enhanced conductivity. These findings
demonstrate that WTe2 is a potential candidate for electronic and optoelectronic applications.
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Abstract Number: ANPA2026N00014 Presenting Author: Shyam Kattel (Invited) Co-Authors: nan Presenter's Affiliation: University of Central Florida Title: Multiscale modeling approach to design materials Location: In-Person Presentation, Kennesaw Show/Hide Abstract Developing sustainable and renewable energy technologies is one of today’s major global challenges. Many of the current technologies that produce clean energy, fuels, and value-added chemicals depend on catalysts-- materials that selectively speed up desired chemical reactions. A fundamental understanding of how and why these catalysts work at the smallest scales—molecular to atomic scale, would allow us to design novel materials that are cost-efficient, more sustainable, and better for the environment. Over the past few decades, progress in both experimental and theoretical methods, especially computational modeling, in catalysis and surface science, has allowed researchers to obtain atomic?scale insights into catalytic science, such as bond-forming and breaking processes inherent to catalysis. In this presentation, I will share our group’s recent work on the development of materials for energy and sustainability using a multiscale modeling approach that combines first principles density functional theory calculations, kinetic modeling, and machine learning. I will focus on two main areas, thermal and electrocatalysis, and showcase some examples of successful development of an integrated multiscale approach to material design.
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Abstract Number: ANPA2026N00022 Presenting Author: Ashwin Thapa Magar Co-Authors: nan Presenter's Affiliation: University of Georgia, Athens, USA Title: Programmable Hydrogen Sensors with Thickness-controlled Polarity Switching, Ultrafast Response, and Oxygen -tolerant Operation Location: In-Person Presentation, Kennesaw Show/Hide Abstract Fast, sensitive, and air-stable hydrogen sensors are essential for emerging clean energy applications but remain limited by oxygen poisoning and fabrication strategies that rely on complex nanostructuring or alloying. Here, we present a programmable sensing platform based on a simple planar Ti/Pd bilayer coated with a 30 nm Teflon AF overlayer, in which the sensing behavior is controlled by a single geometric parameter: the thickness of the Ti underlayer. This interface-engineering architecture exploits the intrinsically opposite electrical responses of Pd and Ti upon hydrogenation. Palladium exhibits increased resistance due to hydride formation, whereas titanium forms conductive titanium hydrides that decrease resistance. By controlling the relative current partitioning between these layers, the sensing response can be deterministically tuned between two regimes. In the Pd-dominated regime (5 nm Ti), the sensor exhibits an ultrafast positive response with ?0.6 s over 1–100 mbar hydrogen, a measured detection limit of 104 ppb, and negligible hysteresis. Increasing the Ti thickness (? 25 nm) switches the device to a Ti-dominated regime, characterized by a polarity inversion and stable operation in oxygen-rich environment, effectively overcoming the oxygen poisoning limitation in conventional Pd-based hydrogen sensors. A diffusion-controlled kinetic model further explains the thickness-dependent response time through hydrogen transport within the Ti layer. These results demonstrate a scalable and programmable sensing strategy in which a single geometric parameter enables deterministic control over sensing polarity, kinetics, and environmental robustness. The approach provides a practical pathway toward high-performance hydrogen sensors for safety monitoring in hydrogen energy systems.
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Abstract Number: ANPA2026N00023 Presenting Author: Krishna KC Co-Authors: nan Presenter's Affiliation: UA at Little Rock Title: Eco-friendly Synthesis of Tungsten Oxide Nanostructures for Advanced Sustainableenergy Conversion and Storage Location: In-Person Presentation, Kennesaw Show/Hide Abstract The synthesis of tungsten oxide (WO3) nanostructures with controlled phase and morphology remains a significant challenge for energy applications. This dissertation presents an eco-friendly, time-efficient Resistive Hot Wire Oxidation (RHWO) technique to synthesize tungsten oxide nanostructures with tailored stoichiometry and crystal phases. By controlling growth conditions, phases including, and were successfully synthesized without complex procedures or costly precursors, offering a scalable solution. Comprehensive characterization, including SEM, XRD, Raman, XPS, and TEM, was paired with electrochemical techniques (CV, EIS) to analyze the material properties. The electrochemical results show that phase and morphology critically influence ionic transport and charge storage. Notably, the non-stoichiometric phase exhibits promising electrocatalytic activity for the hydrogen evolution reaction (HER) in acidic environments, featuring an overpotential of -0.42 V vs. SHE and a favorable Tafel slope of 115 mV/dec, suggesting efficient
intercalation. Additionally, investigations reveal stoichiometric-dependent energy storage properties: fine nanostructured displays high double-layer capacitance, while demonstrates enhanced hybrid energy storage due to its large open channels and higher carrier concentration.
This study validates the RHWO technique as a scalable, high-performance alternative to traditional methods for creating tungsten oxide-based electrodes for supercapacitors and energy conversion applications.
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Abstract Number: ANPA2026N00027 Presenting Author: Chandra Mani Adhikari Co-Authors: Elizabeth McBrayer; Sanvi Vattikuti; Suyash Gautam Presenter's Affiliation: Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, NC 28301, USA Title: Electronic Structure And Electrochemistry Of Ta4C3Tx Mxene Location: In-Person Presentation, Kennesaw Show/Hide Abstract Ta4C3 is a layered material showing combined properties of both metals and ceramics with high heat resistance and electrical and thermal conductivity. The Ta4C3 MXene can be used to develop highly directional, efficient, optically transparent antennas that operate in the 788-822 GHz band. Ta4C3 is synthesized etching A-layer from Ta4AC3 MAX phase, where A is commonly Al, Si, or Ge, and it generally produces Ta4C3Tx, with -O, -F, -OH on the surface attached to Ta atoms. Surface termination is a result of the synthesis process and cannot be generally avoided but controlled. In this project, we analyze the crystallography and electronic structure of Ta4C3Tx using first-principles density functional theory (DFT) calculations. Pristine Ta4C3 is metallic, while the band gap can be tuned by functionalizing its surface. Upon oxygen termination, Ta4C3Tx can open a small band gap, making it ideal for photonics, while fluorine-terminated Ta4C3Tx still remains metallic. Oxygen, fluorine, or hydroxyl groups present on the surface are highly electronegative and pull electron density away from the tantalum core, reducing the number of mobile charge carriers available for conduction. The Ta4C3Tx’s conductivity can be improved or completely recovered by de-functionalizing. References: Anisha, A., and Sriram Kumar, D. (2022). Performance analysis of Ta4C3 MXene based optically transparent patch antenna for terahertz communications. Optik, 260, 168959.
Acknowledgement: This work is supported by the Department of Energy BES-RENEW award number DE-SC0024611.
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Abstract Number: ANPA2026N00030 Presenting Author: Dinesh Thapa Co-Authors: Dmitri Kilin; Svetlana Kilina Presenter's Affiliation: Thomas More University Title: Near Infra-red Emission Due to Trapped Exciton and Trion In Sp3 Defect Induced Quantum Potential Well Location: In-Person Presentation, Kennesaw Show/Hide Abstract The local sp3-hybridized lattice defects in semiconducting single walled carbon nanotube (SWCNT), form new electronic states generating quantum potential well that efficiently trap quasi-particles such as excitons and trions (charged excitons), leading to red-shifted emission features in the near infra-red (NIR) region of telecom wavelength. In this context, we have used constrained occupation (CO)-Densitry Functional Theory (DFT) to generate exciton, charged excitons (trion) and excited trion introducing sp3 defect in (11,0) SWCNT, chemically functionalized by aryl molecule consisting of electron withdrawing molecule (NO2). We further created three ortho (O) and three para (P) defects migrating sub-adduct H atom from the sp3 defect center in the hexagonal ring of C atoms in SWCNT, where the position one carbon atom away represents Ortho (O+, O++, and O-) and the position three carbon atoms away represents Para (P+, P++, P-). Here (++) and (-) defects are energetically degenerate due to symmetry of the tube. It has been demonstrated from our earlier studies that O(++)/O(-) in ortho and P(+) in para are mostly redshifted, with larger singlet-triplet splitting exhibiting thermally activated delayed fluorescence (TADF) features. In this study, the positively charged exciton (positive trion) is more red shifted, in mostly localized ortho O(++)/O(-) and para P(+) defects than the negatively charged excition (negative trion). However, both of these trions are more red shifted with larger oscillator strength of the lowest lying transition than their corresponding excitons. This effect is more pronounced with B3LYP than with PBE functionals, that makes their applications promising in organic light emitting diodes (OLEDs) and photovoltaic devices owing to their near-infra red photoluminescence properties.
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Abstract Number: ANPA2026N00035 Presenting Author: Basu Dev Oli Co-Authors: Joe Benigno; Chowdhury Mohammad Abid Rahman; Michael Weinert; Prashnna Gyawali; Lian Li Presenter's Affiliation: Department of Physics and Astronomy, West Virginia University Title: Machine Learning Detection of Majorana Zero Modes From Zero-bias Peaks at Atomic Line Defects Iin Single-layer Fese Location: In-Person Presentation, Kennesaw Show/Hide Abstract We report scanning tunneling microscopy/spectroscopy (STM/S) measurements on atomic line defects in high-temperature superconductor single-layer FeSe epitaxially grown on SrTiO3(001). Spatially resolved dI/dV tunneling spectra acquired at 4.6 K reveal pronounced zero-bias peaks (ZBPs) localized along the atomic line defects. Such zero?energy states are strong candidates for the Majorana zero modes (MZMs), non-Abelian Ising anyons expected to emerge at the ends of one?dimensional p?wave topological superconductors. However, because trivial in-gap states can also produce spectroscopic features that closely mimic ZBPs, unambiguous identification of MZMs remains challenging. To address this issue, we employed unsupervised machine learning (ML) techniques to systematically analyze large STM/S datasets, enabling the identification of hidden patterns and correlations between the spectroscopic signatures and the atomic-scale defect structures observed in STM images. By comparing the spatial distributions of ZBPs measured at zero and 9 Tesla external magnetic field, the ML analysis reveals correlations between the ZBPs and atomic positions along the defects, which provides a viable pathway to distinct candidate MZMs from trivial in-gap states. These results demonstrate that ML-assisted analysis of STM/S data provides a promising approach for disentangling ambiguous spectroscopic signatures in topological superconducting materials.
This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (Grant No. DE-SC0017632).
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Abstract Number: ANPA2026N00036 Presenting Author: Aldair Palma Peralta Co-Authors: Aldair P Peralta, Chetan Dhital Presenter's Affiliation: Kennesaw State University Title: Estimating Thermal Diffusivity using Thermal Imaging and Finite-difference Modeling of 2D Heat Diffusion Location: In-Person Presentation, Kennesaw Show/Hide Abstract yes
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Abstract Number: ANPA2026N00037 Presenting Author: Tobias Beyer Co-Authors: Chetan Dhital Presenter's Affiliation: Department of Physics, Kennesaw State University Title: Magnetic Anisotropy, Heat Capacity, Aand Berry-phase Transport in Ferromagnetic NdGaGe Single Crystals Location: In-Person Presentation, Kennesaw Show/Hide Abstract Abstract:
Magnetic topological materials provide a powerful platform for exploring the interplay between electronic structure, magnetism, and thermodynamic properties. In this work, we investigate the structural, magnetic, thermal, and transport behavior of NdGaGe single crystals grown using a high-temperature Ga flux method.
Single-crystal X-ray diffraction confirms a tetragonal crystal structure, with refinements indicating competition between centrosymmetric (I4?/amd) and non-centrosymmetric (I4?md) space groups. The possible absence of inversion symmetry can enhance Berry-curvature-driven transport phenomena.
Magnetization and magnetic susceptibility measurements reveal ferromagnetic ordering below a Curie temperature of approximately 8.2 K, with a pronounced easy axis along the crystallographic c-direction. Heat capacity measurements exhibit a clear anomaly at the magnetic transition, providing thermodynamic confirmation of bulk ferromagnetic order and insight into magnetic entropy and low-temperature excitations.
Magnetotransport measurements show strong anisotropy, and Hall-effect measurements reveal a large anomalous Hall effect (AHE) below T
C
?
. The dominance of the anomalous Hall contribution suggests an intrinsic mechanism associated with Berry curvature arising from spin–orbit coupling and the electronic band structure. Electronic structure considerations further support the role of band topology in shaping the observed transport behavior.
These results establish NdGaGe as a promising platform for studying the coupling between magnetism, thermodynamics, and Berry-phase transport in quantum materials.
This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences (DOE-BES) under project DE-SC0025735.
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Abstract Number: ANPA2026N00049 Presenting Author: Nia Suitt Co-Authors: Himanshu Sheokand; Madhab Neupane Presenter's Affiliation: University of Central Florida Title: Epitaxial Growth and Structural Characterization of Bi?te? Thin Films On GaAs(100) by Molecular Beam Epitaxy Location: In-Person Presentation, Kennesaw Show/Hide Abstract Bismuth telluride (Bi?Te?), a prototypical topological insulator has attracted significant attention
due to its layered crystal structure and tunable electronic properties. However, the growth of high-
quality Bi?Te? thin films remains challenging because of the narrow stoichiometric window and
strong dependence on substrate orientation and growth kinetics. In this work, we report the
epitaxial growth of Bi?Te? thin films by molecular beam epitaxy (MBE) on GaAs(100) substrates
under ultra-high-vacuum conditions. A Te-rich flux ratio was maintained to suppress Te desorption
and ensure stoichiometric film formation. The evolution of in situ reflection high-energy electron
diffraction (RHEED) patterns revealed a transition from streaky to well-defined (1×1)
reconstructions, confirming two-dimensional layer-by-layer growth. X-ray diffraction (XRD)
measurements were performed to confirm the crystallinity and c-axis orientation of the grown
films, while energy-dispersive X-ray spectroscopy (EDS) verified the expected Bi?Te?
stoichiometry through both atomic and weight composition analysis. These results highlight the
importance of flux optimization and substrate orientation in achieving high-quality Bi?Te? epitaxy,
paving the way for device-scale studies of topological and thermoelectric phenomena.
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