https://doi.org/10.1140/epjb/s10051-021-00119-6
Regular Article - Computational Methods
Effects of pressure on the structural, mechanical, anisotropic, and electronic properties of 
via density functional theory
1
Department of Physics, Pabna University of Science and Technology, 6600, Pabna, Bangladesh
2
Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, 4318, Chittagong, Bangladesh
3
Department of Materials Science and Engineering, University of Rajshahi, 6205, Rajshahi, Bangladesh
b
atik0707phy@gmail.com
d
monower37@gmail.com
Received:
12
February
2021
Accepted:
12
May
2021
Published online:
27
May
2021
The variation of structural, mechanical, anisotropy, and electronic properties of 
with pressure up to 40 GPa have been studied by employing DFT based ab-initio technique for the first time. The slight variation between the optimized and experimental lattice constant ensures the accuracy of the present work, and slightly decreased with pressure. The investigated zero pressure elastic constants and their linear response to pressure up to 40 GPa confirms the stability of cubic phase as the Born stability criteria are satisfied. A transition from cubic to tetragonal phase of is observed at 50 GPa pressure. The ductile nature of is exhibited in this study, which is enhanced with increasing pressure effect. The anisotropy factors are increased sharply with pressure indicating the changes of physical properties of in different directions under pressure. The band structure and density of states reveal the metallic nature of , which can be slightly tuned under pressure. Therefore, our simulation results clearly elucidate the significance of taking into account the pressure effects on the physical properties of .
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
