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

被引：23
|
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
收藏
页码：1386 / 1389
页数：4
相关论文
共 50 条
  • [21] A first-principles study on the structural, elastic, electronic, optical, lattice dynamical, and thermodynamic properties of zinc-blende CdX (X = S, Se, and Te)
    Guo, Lei
    Zhang, Shengtao
    Feng, Wenjiang
    Hu, Ge
    Li, Wenpo
    JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 579 : 583 - 593
  • [22] A comparison of the electronic and optical properties of zinc-blende, rocksalt and wurtzite AlN: A DFT study
    Jiao, Zhao-Yong
    Ma, Shu-Hong
    Yang, Ji-Fei
    SOLID STATE SCIENCES, 2011, 13 (02) : 331 - 336
  • [23] Origination of the direct-indirect band gap transition in strained wurtzite and zinc-blende GaAs nanowires: A first principles study
    Peng, Xihong
    Copple, Andrew
    PHYSICAL REVIEW B, 2013, 87 (11)
  • [24] Structural, electronic and optical properties of B, N and Ni-doped zinc-blende GeC by first-principles calculation
    Xu, Zhuo
    Li, Yangping
    Li, Chenxi
    Liu, Zhengtang
    JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 687 : 168 - 173
  • [25] First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires
    Zhang, Yong
    Xie, Zhong-Xiang
    Yu, Xia
    Wang, Hai-Bin
    Deng, Yuan-Xiang
    Ning, Feng
    PHYSICS LETTERS A, 2016, 380 (34) : 2678 - 2684
  • [26] First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs
    Mahmood, Waqas
    Bukhtiar, Arfan
    Haroon, Muhammad
    Dong, Bing
    INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2020, 31 (12):
  • [27] Emergence of the half-metallic performance in transition-metal doped BAs semiconductor: a first-principles study
    Sukkabot, Worasak
    PHILOSOPHICAL MAGAZINE, 2020, 100 (14) : 1903 - 1914
  • [28] The Structural, Dielectric, Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX (X=S, Se, Te) from First-Principles Analysis
    Feng Shi-Quan
    Li Jun-Yu
    Cheng Xin-Lu
    CHINESE PHYSICS LETTERS, 2015, 32 (03)
  • [29] Composition dependence of the optical properties and band structure of the zinc-blende ZnS1-xOx: a first principles study
    Gueddim, A.
    Zerroug, S.
    Bouarissa, N.
    PHILOSOPHICAL MAGAZINE, 2015, 95 (24) : 2627 - 2638
  • [30] First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)
    Arbouche, O.
    Belgoumene, B.
    Soudini, B.
    Azzaz, Y.
    Bendaoud, H.
    Amara, K.
    COMPUTATIONAL MATERIALS SCIENCE, 2010, 47 (03) : 685 - 692
12345