THE AB-INITIO ENERGETICS OF OXIDES

被引:19
作者
GILLAN, MJ
MANASSIDIS, I
DEVITA, A
机构
[1] Physics Department, Keele University, Keele
来源
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1994年 / 69卷 / 05期
关键词
D O I
10.1080/01418639408240156
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We show that accurate predictions of the energetics and structure of point defects and surfaces in oxides can be made using ab-initio methods. The techniques used are density functional theory and pseudopotentials, with valence orbitals represented by a plane-wave expansion. Key features are that the calculations can readily be taken to complete convergence with respect to the size of the basis set and that forces can straightforwardly be calculated, so that defect and surface structures can be relaxed to equilibrium. The calculations have been performed using the new parallel code CETEP on massively parallel machines. Results are presented for the structure, energetics and electron distribution of vacancy and interstitial defects in MgO and Li2O, and the basal-plane surface of Al2O3.
引用
收藏
页码:879 / 888
页数:10
相关论文
共 31 条
  • [1] ALLAN NL, 1987, ADV CERAM, V23, P257
  • [2] TOWARDS VERY LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS
    BARONI, S
    GIANNOZZI, P
    [J]. EUROPHYSICS LETTERS, 1992, 17 (6BIS): : 547 - 552
  • [3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
    CAR, R
    PARRINELLO, M
    [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
  • [4] CATLOW CRA, 1982, LECT NOTES PHYS, V166, P130
  • [5] DEFECT ENERGETICS IN ALPHA-AL2O3 AND RUTILE TIO2
    CATLOW, CRA
    JAMES, R
    MACKRODT, WC
    STEWART, RF
    [J]. PHYSICAL REVIEW B, 1982, 25 (02): : 1006 - 1026
  • [6] DEFECT STRUCTURES AND IONIC TRANSPORT IN LITHIUM-OXIDE
    CHADWICK, AV
    FLACK, KW
    STRANGE, JH
    HARDING, J
    [J]. SOLID STATE IONICS, 1988, 28 : 185 - 188
  • [7] HIGH-PRESSURE BEHAVIOR OF MGO - STRUCTURAL AND ELECTRONIC-PROPERTIES
    CHANG, KJ
    COHEN, ML
    [J]. PHYSICAL REVIEW B, 1984, 30 (08): : 4774 - 4781
  • [8] LARGE-SCALE ABINITIO TOTAL ENERGY CALCULATIONS ON PARALLEL COMPUTERS
    CLARKE, LJ
    STICH, I
    PAYNE, MC
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1992, 72 (01) : 14 - 28
  • [9] DEFECT ENERGETICS IN OXIDE MATERIALS FROM 1ST PRINCIPLES
    DEVITA, A
    GILLAN, MJ
    LIN, JS
    PAYNE, MC
    STICH, I
    CLARKE, LJ
    [J]. PHYSICAL REVIEW LETTERS, 1992, 68 (22) : 3319 - 3322
  • [10] DEFECT ENERGETICS IN MGO TREATED BY 1ST-PRINCIPLES METHODS
    DEVITA, A
    GILLAN, MJ
    LIN, JS
    PAYNE, MC
    STICH, I
    CLARKE, LJ
    [J]. PHYSICAL REVIEW B, 1992, 46 (20): : 12964 - 12973