Ab initio prediction of high-pressure structural phase transition in BaH2

被引：0
|
作者：
Luo, Wei [1 ]
Ahuja, Rajeev [1 ]
机构：
[1] Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden
来源：
Journal of Alloys and Compounds | 2007年 / 446-447卷
关键词：
We have performed ab initio electronic structure calculations to calculate the structural properties and high-pressure phase transition in Barium dihydride (BaH2). Our results show that BaH2 crystallizes the orthorhombic phase (CoSi2-type structure) with Pnma space group at ambient conditions. A phase transition to the hexagonal (Ni2In-type structure) with P63/mmc space group is found at pressure around 4 GPa. At the phase transition; the coordination number of hydrogen increases from 9 to 11 and the average bond length of Ba{single bond}H increases. The results show a band gap of 2.9 eV for orthorhombic and 1.8 eV for hexagonal phase. In addition; it was also found that more energy is required to desorb hydrogen atom from high-pressure phase as compared to ambient phase. © 2007 Elsevier B.V. All rights reserved;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Journal article (JA)
引用
下载
收藏
页码：405 / 408
相关论文
共 50 条
  • [31] HIGH-PRESSURE STRUCTURAL PHASE-TRANSITION IN MG
    OLIJNYK, H
    HOLZAPFEL, WB
    PHYSICAL REVIEW B, 1985, 31 (07): : 4682 - 4683
  • [32] Ab initio study of the high-pressure phase transition from the cubic-diamond to the β-tin structure of Si
    Gaál-Nagy, K
    Schmitt, M
    Pavone, P
    Strauch, D
    COMPUTATIONAL MATERIALS SCIENCE, 2001, 22 (1-2) : 49 - 55
  • [33] Ab initio studies of high-pressure transformations in GeO2
    Lodziana, Z
    Parlinski, K
    Hafner, J
    PHYSICAL REVIEW B, 2001, 63 (13)
  • [34] Structural evolution in high-pressure amorphous CO2 from ab initio molecular dynamics
    Plasienka, Dusan
    Martonak, Roman
    PHYSICAL REVIEW B, 2014, 89 (13)
  • [35] Prediction of a high-pressure phase transition in Al2O3
    Marton, Frederic C., 1600, Mineralogical Soc of America, Washington, DC, United States (79): : 7 - 8
  • [36] High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching
    Kotmool, K.
    Tsuppayakorn-aek, P.
    Luo, W.
    Ahuja, R.
    Bovornratanaraks, T.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (33): : 14236 - 14244
  • [37] Ab initio simulations of the structural phase transformation of 2H-SiC at high pressure
    Durandurdu, Murat
    PHYSICAL REVIEW B, 2007, 75 (23)
  • [38] Structural phase transition of CdTe: an ab initio study
    Alptekin, Sebahaddin
    JOURNAL OF MOLECULAR MODELING, 2013, 19 (01) : 421 - 426
  • [39] Structural phase transition of CdTe: an ab initio study
    Sebahaddin Alptekin
    Journal of Molecular Modeling, 2013, 19 : 421 - 426
  • [40] Pressure-Induced Structural Phase Transition in RESb Compounds: ab initio Calculations
    Sahu, A. K.
    Singh, A.
    Jha, Prafulla K.
    Sanyal, Sankar P.
    SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 2011, 1349 : 111 - +
12345