Pressure effects on structural,elastic and electronic properties of BaZnO2: first-principles study |
| |
| Authors: | Yixian Wang Xi He Guangfu Ji |
| |
| Affiliation: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
| |
| Abstract: | ![]()
The structural, elastic and electronic properties of BaZnO2 under pressure are investigated by the plane wave pseudopotential density functional theory (DFT). The calculated lattice parameters and unit cell volume of BaZnO2 at the ground state are in good agreement with the available experimental data and other theoretical data. The pressure dependences of elastic constants Cij, bulk modulus B, shear modulus G, B/G, Poisson’ s ratio σ, Debye temperature Θ and aggregate acoustic velocities VP and VS are systematically investigated. It is shown that BaZnO2 maintains ductile properties under the applied pressures. Analysis for the calculated elastic constants has been made to reveal the mechanical stability and mechanical anisotropy of BaZnO2. At the ground state, the calculated compressional and shear wave velocities are 8.26 km/s and 1.81 km/s, respectively, and the Debye temperature Θ is 240.8 K. The pressure dependences of the density of states and the bonding property of BaZnO2 are also investigated. |
| |
| Keywords: | density functional theory elastic constants electronic structure BaZnO2 |
|
|
