摘要
基于第一性原理平面波超软赝势密度泛函理论方法计算了ZB-GaAs,RS-GaAs,CsCl-GaAs,NiAs-GaAs,WZ-GaAs和ZB-AlAs,RS-AlAs,NiAs-AlAs的结构参数、体弹模量及体弹模量对压强的一阶导数.计算了GaAs和AlAs在不同压强下的弹性常数,以及不同结构间的相变压强.得到了比较满意的计算结果.
A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is employed to calculate the structural and lattice parameters, the bulk modulus B0 and its pressure derivative B0 of the ZB-GaAs, RS-GaAs, CsCI-GaAs, NiAs-GaAs, WZ-GaAs and ZB-A1As, RS-AIAs, NiAs-A1As. The elastic parameters of the GaAs and AlAs are calcu- lated. We also calculate the phase transition pressures between different phases of GaAs and AlAs. Our results are satisfactory and consistent with the other results.
出处
《四川大学学报(自然科学版)》
CAS
CSCD
北大核心
2013年第5期1032-1038,共7页
Journal of Sichuan University(Natural Science Edition)
基金
国家自然科学基金(11247262)