Equation of state and elastic properties of ACrO3 (A=Pb,Ca, Sr and Ba) perovskites under high pressure |
| |
| Authors: | Cui-E Hu Zhao-Yi Zeng Chun-Yang Kong Yu-Ting Cui Lin Zhang |
| |
| Affiliation: | 1. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, China;2. Chongqing Key Laboratory on Optoelectronic Functional Materials, Chongqing 400047, China;3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Mianyang 621900, China |
| |
| Abstract: | We employ the spin-polarized generalized gradient approximation within the density functional theory to investigate the equation of state, magnetism and elastic constant of cubic ACrO3 (A=Pb, Ca, Sr, and Ba) perovskite. The antiferromagnetic phase is the most stable state at zero pressure. Under pressure, the ferromagnetic state will transform to the non-magnetic state. Considering the effect of magnetism, the equilibrium lattice constant, the bulk modulus and the high pressure equations of state agree well with the available experiments. By using the energy-strain method, the predicted elastic properties are satisfactory. |
| |
| Keywords: | Density functional theory Equation of state Elastic constant |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
