Ab initio study of structural, dielectric, and dynamical properties of GaN

被引：185
|
作者：
Karch, K
Wagner, JM
Bechstedt, F
机构：
[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany
[2] Daimler Benz Aerosp Dornier GMBH, Dept F4TT, D-88039 Friedrichshafen, Germany
来源：
PHYSICAL REVIEW B | 1998年 / 57卷 / 12期
关键词：
D O I：
10.1103/PhysRevB.57.7043
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We report first-principles calculations of the structural, dielectric, and lattice-dynamical properties for wurtzite and zinc-blende GaN. The structural properties are calculated using a plane-wave-pseudopotential method of the density-functional theory. A linear-response approach to the density-functional theory is used to derive Born effective charges, dielectric constants, phonon frequencies, and eigenvectors. The results are discussed in terms of ionic and covalent bonding. The computed values are in reasonable agreement with experimental data.
引用
收藏
页码：7043 / 7049
页数：7
相关论文
共 50 条
  • [21] Ab initio study of dynamical properties of U–Nb alloy melt
    时永鹏
    刘鸣凤
    陈云
    莫文林
    李殿中
    法涛
    白彬
    汪小琳
    陈星秋
    Chinese Physics B, 2021, (12) : 514 - 521
  • [22] Ab initio study of GaN properties using VASP software package
    Klopov, M
    Kuusk, A
    Velmre, E
    Udal, A
    BEC 2004: Proceeding of the 9th Biennial Baltic Electronics Conference, 2004, : 55 - 58
  • [23] Ab Initio Study of Hydrogen Niobate HNbO3: Structural, Thermodynamic, Dielectric, and Optical Properties
    Gao, Lingyuan
    Wexler, Robert B.
    Fei, Ruixiang
    Rappe, Andrew M.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2023, 127 (12): : 5931 - 5940
  • [24] Ab initio study of structural, electronic and dielectric properties of free standing ultrathin nanowires of noble metals
    Kumar, Arun
    Kumar, Ashok
    Ahluwalia, P. K.
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2012, 46 : 259 - 269
  • [25] Ab initio investigation on structural, electronic and lattice dynamical properties of MgN and GdN crystals
    Mankad, Venu
    Gupta, Sanjeev K.
    Jha, Prafulla K.
    RESULTS IN PHYSICS, 2012, 2 : 34 - 40
  • [26] Ab initio calculations on the structural and lattice dynamical properties of TmX (X=As, P) compounds
    Coban, C.
    Colakoglu, K.
    Ciftci, Y. O.
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2012, 73 (07) : 917 - 924
  • [27] Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN
    Gao, G. Y.
    Yao, K. L.
    Liu, Z. L.
    Li, Y. L.
    Li, Y. C.
    Liu, Q. M.
    SOLID STATE COMMUNICATIONS, 2006, 138 (10-11) : 494 - 497
  • [28] AB-INITIO MOLECULAR-DYNAMICS STUDY OF STRUCTURAL, DYNAMICAL, AND ELECTRONIC-PROPERTIES OF LIQUID GE
    TAKEUCHI, N
    GARZON, IL
    PHYSICAL REVIEW B, 1994, 50 (12): : 8342 - 8347
  • [29] An ab initio study of a model of single wall GaN nanotubes with oxygen and zinc as impurities:: Structural and electronic properties
    Rezouali, K.
    Belkhir, M. A.
    ACTA PHYSICA POLONICA A, 2008, 113 (02) : 713 - 722
  • [30] Ab Initio Determination of Basic Dielectric Properties
    Quandt, Alexander
    Warmbier, Robert
    2013 15TH INTERNATIONAL CONFERENCE ON TRANSPARENT OPTICAL NETWORKS (ICTON 2013), 2013,
12345