Equation of state and elastic properties of ACrO_3 (A=Pb, Ca, Sr and Ba) perovskites under high pressure

Hu C.-E.; Zeng Z.-Y.; Kong C.-Y.; Cui Y.-T.; Zhang L.

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Equation of state and elastic properties of ACrO_3 (A=Pb, Ca, Sr and Ba) perovskites under high pressure

机译：高压下钙钛矿ACrO_3（A = Pb，Ca，Sr和Ba）的状态方程和弹性特性

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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 ACrO_3 (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.

机译：我们使用密度泛函理论中的自旋极化广义梯度逼近来研究立方钙钛矿的立方ACrO_3（A = Pb，Ca，Sr和Ba）的状态，磁性和弹性常数方程。反铁磁相在零压力下是最稳定的状态。在压力下，铁磁状态将转变为非磁状态。考虑到磁性的影响，平衡晶格常数，体积模量和高压状态方程与现有实验吻合良好。通过使用能量应变方法，预测的弹性性能令人满意。

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《Physica, B. Condensed Matter》 |2012年第24期|共5页
作者
Hu C.-E.; Zeng Z.-Y.; Kong C.-Y.; Cui Y.-T.; Zhang L.;
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正文语种 eng
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Density functional theory; Elastic constant; Equation of state;

机译：密度泛函理论;弹性常数;状态方程;

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1. Equation of state and elastic properties of ACrO_3 (A=Pb, Ca, Sr and Ba) perovskites under high pressure [J] . Hu C.-E., Zeng Z.-Y., Kong C.-Y., Physica, B. Condensed Matter . 2012,第24期

机译：高压下钙钛矿ACrO_3（A = Pb，Ca，Sr和Ba）的状态方程和弹性特性
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Equation of state and elastic properties of ACrO_3 (A=Pb, Ca, Sr and Ba) perovskites under high pressure

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