Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In) under pressure

被引：0
|
作者：
A. Bouhemadou
R. Khenata
F. Zerarga
机构：
[1] Faculty of Science,Department of Physics
[2] University of Setif,undefined
[3] Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M),undefined
[4] Département de Technologie,undefined
[5] Université de Mascara,undefined
来源：
The European Physical Journal B | 2007年 / 56卷
关键词：
71.20.Nr Semiconductor compounds; 71.15.Mb Density functional theory, local density approximation, gradient and other corrections; 62.20.Dc Elasticity, elastic constants; 74.62.Fj Pressure effects;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl2O4, MgGa2O4 and MgIn2O4. The results are in agreement with the available experimental data and other theoretical calculations.
引用
收藏
页码：1 / 5
页数：4
相关论文
共 50 条
  • [41] Ab initio calculations of elastic constants of Li2O under pressure
    Li, XF
    Chen, XR
    Ji, GF
    Meng, CM
    CHINESE PHYSICS LETTERS, 2006, 23 (04) : 925 - 927
  • [42] Ab initio study of the mechanical properties and thermal conductivity of Bi2O2X (X = Se, Te) under pressure
    Wang, Yi X.
    Yan, Zheng X.
    Liu, Wei
    Zhou, Gao L.
    Gu, Jian B.
    SOLID STATE SCIENCES, 2020, 106
  • [43] Ab initio study of XH2+ (X = B, Al, and Ga) isomers
    Rasul, G
    Prakash, GKS
    Olah, GA
    JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (11): : 2284 - 2286
  • [44] Electronic and Optical Properties of Sr2Ce2O4 under Pressure Effect: Ab Initio Study
    Zhi Chen
    Jun Cao
    Rong Zhong
    Yichao Zhang
    Russian Journal of Physical Chemistry A, 2021, 95 : 2112 - 2117
  • [45] Electronic and Optical Properties of Sr2Ce2O4 under Pressure Effect: Ab Initio Study
    Chen, Zhi
    Cao, Jun
    Zhong, Rong
    Zhang, Yichao
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 95 (10) : 2112 - 2117
  • [46] Study of structural, elastic, electronics, optical and thermodynamic properties of Hf2PbC under pressure by ab-initio method
    Sarker, Sushmita
    Rahman, Md. Atikur
    Khatun, Rukayia
    COMPUTATIONAL CONDENSED MATTER, 2021, 26
  • [47] FP-LAPW study of the structural, elastic and thermodynamic properties of spinel oxides ZnX2O4 (X = Al, Ga, In)
    Zerarga, F.
    Bouhemadou, A.
    Khenata, R.
    Binomran, S.
    COMPUTATIONAL MATERIALS SCIENCE, 2011, 50 (09) : 2651 - 2657
  • [48] Ab initio study of pressure dependence of the structural, elastic and thermodynamic properties of AlXY3 (X = B, C)
    Radjai, Missoum
    Bouhemadou, Abdelmadjid
    Bin-Omran, Saad
    PHASE TRANSITIONS, 2023, 96 (01) : 1 - 15
  • [49] Ab Initio Study of Structural, Electronic, and Elastic Properties of Graphene
    Guemou, M.
    Khelil, M.
    Moussa, R.
    Abdiche, A.
    PHYSICS OF THE SOLID STATE, 2020, 62 (12) : 2467 - 2473
  • [50] Ab Initio Study of Structural, Electronic, and Elastic Properties of Graphene
    M. Guemou
    M. Khelil
    R. Moussa
    A. Abdiche
    Physics of the Solid State, 2020, 62 : 2467 - 2473
12345