First-principles study on phases of AlP

被引：38
|
作者：
Yang, Ruike [1 ]
Zhu, Chuanshuai [1 ]
Wei, Qun [1 ]
Zhang, Dongyun [2 ]
机构：
[1] Xidian Univ, Sch Phys & Optoelect Engn, Xian 710071, Shaanxi, Peoples R China
[2] Natl Supercomp Ctr Shenzhen, Shenzhen 518055, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2017年 / 267卷
关键词：
AlP; First-principles; Mechanical properties; Electronic properties; HIGH-PRESSURE; TRANSFORMATION;
D O I：
10.1016/j.ssc.2017.09.008
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Four potential novel phases of AlP (Pmn2(1)-AlP, Pbam-AlP, Pbca-AlP and bct-AlP) are proposed in this study and the stabilities are verified by the enthalpy, independent elastic constants and phonon dispersion spectra. The electronic and mechanical properties of ten AlP phases are studied and the electronic properties are calculated by hybrid functional. All the ten phases possess the properties of semiconductor. Pmn21-AlP and Pbam-AlP have electronic advantages over wz-AlP and zb-AlP at 0 GPa for their direct band gaps. Our calculated band gaps are 3.22, 3.27, 3.47, 3.04, 2.57, 0.62, 1.38, 3.34, 2.09 and 2.71 eV for Pmn21-AlP, Pbam-AlP, Pbca-AlP, bct-AlP, cI24-AlP, hR18-AlP, oC12-AlP, wz-AlP, zb-AlP, and Cmcm-AlP, respectively. Additionally, Pmn2(1)-AlP, Pbam-AlP, Pbca-AlP, bct-AlP, cI24-AlP, hR18-AlP, wz-AlP, and Cmcm-AlP behave in a ductile manner, and oC12-AlP and zb-AlP behave in a brittle manner.
引用
收藏
页码：23 / 28
页数：6
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