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
相关论文
共 50 条
  • [41] Ordered phases in Cu2NiZn:: A first-principles Monte Carlo study
    Simak, SI
    Ruban, AV
    Abrikosov, IA
    Skriver, HL
    Johansson, B
    PHYSICAL REVIEW LETTERS, 1998, 81 (01) : 188 - 191
  • [42] Diversity of structural phases and resulting control of properties in brownmillerite oxides: A first-principles study
    Tian, Hao
    Bellaiche, L.
    Yang, Yurong
    PHYSICAL REVIEW B, 2019, 100 (22)
  • [43] The interfacial twin boundary phases tailored by ?-stabilizers in ?-Ti alloys: A first-principles study
    Zhang, Wen-Yu
    Chen, Qiu-Jie
    Ma, Shang-Yi
    Wang, Shao-Qing
    SCRIPTA MATERIALIA, 2023, 231
  • [44] First-principles study on thermal expansion of W-Re sigma and chi phases
    Vesti, Anders
    Music, Denis
    Olsson, Par A. T.
    NUCLEAR MATERIALS AND ENERGY, 2024, 39
  • [45] First-principles calculations on solid nitrogen: A comparative study of high-pressure phases
    Kotakoski, J.
    Albe, K.
    PHYSICAL REVIEW B, 2008, 77 (14)
  • [46] First-principles study on novel LiB2 phases and superconductivity at ambient pressure
    Hao, Lingjuan
    Ling, Feifei
    Gu, Yungao
    Li, Peiying
    Zhao, Yanjie
    Zhang, Yang
    Yu, Dongli
    CHEMICAL PHYSICS, 2024, 576
  • [47] First-Principles Study of the Calcium Insertion in Layered and Non-Layered Phases of Vanadia
    Koch, Daniel
    Manzhos, Seraci
    MRS ADVANCES, 2018, 3 (60): : 3507 - 3512
  • [48] First-Principles Study of the Calcium Insertion in Layered and Non-Layered Phases of Vanadia
    Daniel Koch
    Sergei Manzhos
    MRS Advances, 2018, 3 (60) : 3507 - 3512
  • [49] First-principles study of ternary fcc solution phases from special quasirandom structures
    Shin, Dongwon
    van de Walle, Axel
    Wang, Yi
    Liu, Zi-Kui
    PHYSICAL REVIEW B, 2007, 76 (14)
  • [50] Investigating the Optoelectronic and Thermoelectric Properties of CdTe Systems in Different Phases: A First-Principles Study
    Abu-Farsakh, Hazem
    Gul, Banat
    Khan, Muhammad Salman
    ACS OMEGA, 2023, 8 (16): : 14742 - 14751
12345