Bulletin of ANPA

Abstract submitted to ANPA Conference July 14–16, 2023

Volume 5, Number 1

Condensed Matter Physics and Material Science

Abstract ID: ANPA2023-N00053

Abstract:

ANPA2023-N00053: First-principles study of Structural, Electronic and Elastic Properties of ZrSiO3 Slab Model

Authors:

• Peshal Pokharel; Central Department of Physics, Tribhuvan University, Nepal

• Prof. Dr. Devendra Adhikari ; Mahendra Morang Adarsha Multiple Campus

• Dr Nurapati Pantha; Mahendra Morang Adarsha Multiple Campus, T U, Biratnagar, Nepal 1Central Department of Physics, Tribhuvan University, Kritipur, Nepal, T U, Biratnagar, Nepal.

• Dr Shashit Yadava;

Abstract In the present work, the structural, elastic, and electrical properties of ZrSiO3 perovskite were investigated using density functional theory. The full-potential linearized augmented plane wave with the generalized gradient approximation (GGA) for the exchange-correlation potential was applied in quantum espresso codes in order to calculate the above-mentioned properties. The stress-strain method was used to determine elastic parameters such as elastic constants, bulk modulus, shear modulus, and Young’s modulus. The mechanical stability of the compound was confirmed, exhibiting ductile behavior with an anisotropy factor greater than 1. The elastic modulus of the SiO2-terminated slab model is similar to that of natural bone. To assess the thermal behavior, the Debye temperature was calculated using average sound velocity analysis. This analysis provided insights into how the material responds to changes in temperature. Furthermore, the electronic properties of the ZrSiO3 slab model were investigated through band structure analysis and total projected density of states calculations. For bulk, ZrO, and SiO2 terminations, the calculated indirect band gap values were found to be 2.661 eV, 2.585 eV, and 1.639 eV, respectively. The specific surface termination influenced the energy levels of the material, potentially affecting its electronic and optical properties. The study also employed electron density maps to examine the bonding characteristics of the material. Si-O bonds exhibited a partial covalent character, while Zr-O bonds displayed low covalentity. Overall, this study provides valuable insights into the structural, electronic, and elastic characteristics of ZrSiO3. The SiO2-terminated slab model demonstrated promise as a potential scaffold material for bone tissue engineering due to its low band gap and pore size of 105.39 micrometers, which is comparable to natural bone. However, a comprehensive evaluation of all relevant properties is necessary to determine its overall suitability for this specific application. Keywords: perovskite materials, slab model, band structure, 2D layered perovskite.

To cite this abstract, use the following reference: https://anpaglobal.org/conference/2023/ANPA2023-N00053