First-principles study of zinc-blende to rocksalt phase transition in BP and BAs

被引：24

作者：

Cui, Shouxin ^{[1
]}

Feng, Wenxia ^{[1
]}

Hu, Haiquan ^{[1
]}

Feng, Zhenbao ^{[1
]}

Wang, Yuanxu ^{[2
]}

机构：

[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China

[2] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 44卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Semiconductors; Phase transitions; Electronic band structures; Semimetal; CUBIC BORON-NITRIDE; PLANE-WAVE CALCULATIONS; ELECTRONIC-PROPERTIES; HIGH-PRESSURES; BN; STATE; BSB; EQUATION;

D O I：

10.1016/j.commatsci.2008.09.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of BP and BAs are investigated by first-principles pseudopotential method. The calculations show the structural phase transition from zinc-blende (ZB) structure to rocksalt (RS) structure at the transition pressure of 142 GPa for BP and 134 GPa for BAs. The ZB phase of BP and BAs remains indirect gaps upon applying hydrostatic pressure, while RS phase of BP and BAs is semimetal at the transition pressure. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：1386 / 1389

页数：4

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