A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)

被引：23
|
作者：
Tuncel, E. [2 ]
Colakoglu, K. [2 ]
Deligoz, E. [1 ]
Ciftci, Y. O. [2 ]
机构：
[1] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey
[2] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 02期
关键词：
Ab-initio calculations; Lattice dynamics; Elastic properties; Thermodynamic properties; Mechanical properties; PRESSURE-INDUCED METALLIZATION; BAND-OVERLAP METALLIZATION; AB-INITIO; PHASE-TRANSITION; 1ST PRINCIPLES; BASE; CHALCOGENIDES; STABILITY; STATE;
D O I：
10.1016/j.jpcs.2008.11.002
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (132) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：371 / 378
页数：8
相关论文
共 50 条
  • [31] Structural, Electronic and Elastic Properties of ZnO and CdO: A First-Principles Study
    JemmyCinthia, A.
    Sudhapriyanga, G.
    Rajeswarapalanichamy, R.
    Santhosh, M.
    INTERNATIONAL CONFERENCE ON ADVANCES IN MANUFACTURING AND MATERIALS ENGINEERING (ICAMME 2014), 2014, 5 : 1034 - 1042
  • [32] First-principles study of structural, elastic, electronic, vibrational and thermodynamic properties of UN
    Mei, Zhi-Gang
    Stan, Marius
    Pichler, Benjamin
    JOURNAL OF NUCLEAR MATERIALS, 2013, 440 (1-3) : 63 - 69
  • [33] Chemical trends of structural, mechanical, electronic and optical properties of Bi2O2X (X = S, Se, Te): A first-principles study
    Hu, Ce-Wen
    Yang, Yi
    Hou, Chunju
    Liang, Tong-Xiang
    MATERIALS TODAY COMMUNICATIONS, 2020, 25
  • [34] First-principles investigations of the structural, elastic, and thermodynamic properties of the MAX phase borides: Hf2AB (A=S, Se, and Te)
    Fan, Qiang
    Liu, Chunhai
    Yang, Jianhui
    MATERIALS TODAY COMMUNICATIONS, 2023, 37
  • [35] Comparative study of elastic, thermodynamic properties and carrier mobility of InX (X = O, S, Se, Te) monolayers via first-principles
    Chen, Zhi-Yong
    Xiong, Min
    Zeng, Zhao-Yi
    Chen, Xiang-Rong
    Chen, Qi-Feng
    SOLID STATE COMMUNICATIONS, 2021, 326
  • [36] The elastic, electronic, and vibrational properties of pure CdF2:: A first-principles study
    Deligoz, E.
    Colakoglu, K.
    Ciftci, Y. O.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 438 (1-2) : 66 - 71
  • [37] The structural, elastic and thermodynamical properties of zinc-blend structure InN from first principles
    Hou, Hai-Jun
    Zhu, Shi-Fu
    Zhao, Bei-Jun
    Yu, You
    Zhang, Shun-Ru
    Xie, Lin-Hua
    PHYSICA B-CONDENSED MATTER, 2012, 407 (03) : 408 - 411
  • [38] First-principles study on structural, electronic, and elastic properties of SrFCl
    Guzel, Y.
    Ozturk, H.
    Kurkcu, C.
    Yamcicier, C.
    INDIAN JOURNAL OF PHYSICS, 2023, 97 (09) : 2685 - 2692
  • [39] First-Principles Study of Structural, Elastic and Electronic Properties of OsSi
    Li Jin
    Linghu Rong-Feng
    Yang Ze-Jin
    Cao Yang
    Yang Xiang-Dong
    COMMUNICATIONS IN THEORETICAL PHYSICS, 2009, 52 (04) : 701 - 706
  • [40] Structural, elastic, and vibrational properties of phase H:A first-principles simulation
    吕超甲
    刘雷
    高阳
    刘红
    易丽
    庄春强
    李营
    杜建国
    ChinesePhysicsB, 2017, 26 (06) : 362 - 372
12345