A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES

被引:77
作者
GRIMES, RW [1 ]
CATLOW, CRA [1 ]
STONEHAM, AM [1 ]
机构
[1] UNIV KEELE,DEPT CHEM,KEELE ST5 5BG,STAFFS,ENGLAND
关键词
D O I
10.1088/0953-8984/1/40/011
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
引用
收藏
页码:7367 / 7384
页数:18
相关论文
共 23 条
  • [1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
    BOYS, SF
    BERNARDI, F
    [J]. MOLECULAR PHYSICS, 1970, 19 (04) : 553 - &
  • [2] DOPANT ION RADIUS AND IONIC-CONDUCTIVITY IN CERIUM DIOXIDE
    BUTLER, V
    CATLOW, CRA
    FENDER, BEF
    HARDING, JH
    [J]. SOLID STATE IONICS, 1983, 8 (02) : 109 - 113
  • [3] POINT-DEFECT AND ELECTRONIC PROPERTIES OF URANIUM-DIOXIDE
    CATLOW, CRA
    [J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1977, 353 (1675): : 533 - 561
  • [4] CATLOW CRA, 1982, SPRINGER LECTURE NOT, V166, pCH1
  • [5] DAULEY JP, 1974, INT J QUANTUM CHEM, V8, P1
  • [6] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS
    DICK, BG
    OVERHAUSER, AW
    [J]. PHYSICAL REVIEW, 1958, 112 (01): : 90 - 103
  • [7] QUANTUM-MECHANICAL CLUSTER CALCULATIONS AND THE MOTT LITTLETON METHODOLOGY
    GRIMES, RW
    CATLOW, CRA
    STONEHAM, AM
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 : 485 - 495
  • [8] GUEST MF, 1983, GAMESS DOCUMENTATION
  • [9] HARTREE-FOCK CLUSTER COMPUTATIONS OF DEFECT AND PERFECT IONIC-CRYSTAL PROPERTIES
    HARDING, JH
    HARKER, AH
    KEEGSTRA, PB
    PANDEY, R
    VAIL, JM
    WOODWARD, C
    [J]. PHYSICA B & C, 1985, 131 (1-3): : 151 - 156
  • [10] Hayes W., 1985, DEFECTS DEFECT PROCE