First-principles investigation of structural, electronic and dynamical properties in ScAuSn alloy

被引：0
|
作者：
Soyalp, F. [1 ]
Ugur, S. [2 ]
Ugur, G. [2 ]
机构：
[1] Yuzuncu Yil Univ, Fen Edebiyat Fak, Van, Turkey
[2] Gazi Univ, Fen Edebiyat Fak, Ankara, Turkey
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 41卷 / 02期
关键词：
ScAuSn; electronic band structure; phonon dispersion;
D O I：
10.1016/j.commatsci.2007.03.007
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A theoretical study of structural, electronic and dynamical properties of the ScAuSn is presented by using the density functional theory within the generalized gradient approximation (GGA). The lattice constant of this material is found to be 6.501 angstrom, which compares very well with the experimental value of 6.419 angstrom. We have carried out band structure and density of states calculations for ScAuSn. Then, a linear-response approach to the density-functional theory is used to derive the phonon frequencies and density of states. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：134 / 137
页数：4
相关论文
共 50 条
  • [1] First-principles investigation of structural, electronic, optical and dynamical properties in CsAu
    Erdinc, Bahattin
    Soyalp, Fethi
    Akkus, Harun
    CENTRAL EUROPEAN JOURNAL OF PHYSICS, 2011, 9 (05): : 1315 - 1320
  • [2] First-principles calculations of the structural, dynamical, and electronic properties of liquid MgO
    Karki, Bijaya B.
    Bhattarai, Dipesh
    Stixrude, Lars
    PHYSICAL REVIEW B, 2006, 73 (17)
  • [3] First-principles study of structural, electronic, dynamical, and dielectric properties of zircon
    Rignanese, GM
    Gonze, X
    Pasquarello, A
    PHYSICAL REVIEW B, 2001, 63 (10) : 7
  • [4] First-principles investigation of structural, electronic, mechanical, and lattice dynamical properties of Ti-Au intermetallic
    Liu, Yao
    Mi, Guofa
    Chen, Liu
    Wang, Youchao
    FERROELECTRICS, 2021, 578 (01) : 40 - 50
  • [5] First-principles study of structural, elastic and electronic properties of ZrIr alloy
    Chen, B. S.
    Li, Y. Z.
    Guan, X. Y.
    Wang, C.
    Wang, C. X.
    Gao, Z. Y.
    COMPUTATIONAL MATERIALS SCIENCE, 2015, 105 : 66 - 70
  • [6] First-principles investigation of structural, mechanical, electronic, and bonding properties of NaZnSb
    Jian-Bing Gu
    Chen-Ju Wang
    Lin Zhang
    Yan Cheng
    Xiang-Dong Yang
    Frontiers of Physics, 2015, 10 : 1 - 13
  • [7] First-principles investigation of structural and electronic properties of oxygen adsorbing phosphorene
    Zhiqiang Wang
    Dianlong Zhao
    Shidong Yu
    Zikai Nie
    Yuwei Li
    Lijun Zhang
    Progress in Natural Science:Materials International, 2019, 29 (03) : 316 - 321
  • [8] First-principles Investigation of the Structural and Electronic Properties of Cu Based Intermetallics
    Chatterjee, Abhijit
    EPTC: 2008 10TH ELECTRONICS PACKAGING TECHNOLOGY CONFERENCE, VOLS 1-3, 2008, : 132 - 136
  • [9] First-principles investigation of structural, mechanical,electronic, and bonding properties of NaZnSb
    JianBing Gu
    ChenJu Wang
    Lin Zhang
    Yan Cheng
    XiangDong Yang
    Frontiers of Physics, 2015, 10 (04) : 83 - 95
  • [10] First-principles investigation of structural, electronic, optical properties of wurtzite structures
    Gazhulina, Anastasiia P.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2017, 73 : C921 - C921
12345