THE ELECTRONIC-STRUCTURE OF THE ALKALINE-EARTH OXIDES .5. PECULIARITIES OF THE HOLE-TRAPPING IN NAF AND MGO2

被引:6
作者
LOBATCH, VA
RUBIN, IR
LUSHNIKOV, PV
机构
[1] Ural Polytechnical Institute, Department of Experimental Physics
来源
PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1990年 / 161卷 / 02期
关键词
D O I
10.1002/pssb.2221610219
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Calculations are made for clusters simulating the V(k)-center in NaF and a hypothetic self-trapped hole in MgO within the embedded cluster approach. The "non-ionic" charge configuration of MgO, described earlier, is analysed as a possible cause of the absence of the hole self-trapping manifestations in the oxide according to the mechanism known for NaF. Due to the delocalization of oxygen 2p-states the hole orbital is oriented, in contrast to NaF, perpendicularly to the 2-anion quasi-molecule axis, while the hole state itself lies close to the top of the potential barrier bonding this state.
引用
收藏
页码:647 / 660
页数:14
相关论文
共 26 条
  • [11] DIMENSION CHANGES DUE TO ALIGNED VK-CENTERS AND H-CENTERS IN IONIC-CRYSTALS
    MAINWOOD, A
    STONEHAM, AM
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (19): : 3059 - 3067
  • [12] SELF TRAPPED HOLE IN ALKALINE-EARTH FLUORIDES .1. STATIC PROPERTIES
    NORGETT, MJ
    STONEHAM, AM
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1973, 6 (02): : 229 - 237
  • [13] VK CENTER IN CESIUM-HALIDES BY THE MSX-ALPHA METHOD
    OLIVEIRA, PM
    MAFFEO, B
    [J]. PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1981, 104 (02): : 453 - 458
  • [14] INCOMPLETE ORBITALS - NEW ELEMENTS IN IONIC BONDING
    PENDRY, JB
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (06): : 809 - 824
  • [15] ELECTRON REMOVAL ENERGIES IN KOHN-SHAM DENSITY-FUNCTIONAL THEORY
    PERDEW, JP
    NORMAN, MR
    [J]. PHYSICAL REVIEW B, 1982, 26 (10): : 5445 - 5450
  • [16] SHELL-MODEL CALCULATIONS OF POINT-DEFECT FORMATION ENERGIES IN CUBIC IONIC-CRYSTALS
    RICHARDSON, DD
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1982, 28 (01) : 75 - 101
  • [17] Slifkin LM, 1972, POINT DEFECTS SOLIDS, P327
  • [18] SOBOLEV AB, 1985, FIZ TVERD TELA+, V27, P2931
  • [19] ELECTRONIC-STRUCTURE OF SELF-TRAPPED EXCITON IN ALKALI FLUORIDES AND CHLORIDES
    SONG, KS
    STONEHAM, AM
    HARKER, AH
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (08): : 1125 - 1135
  • [20] Stoneham A. M., 1978, THEORY DEFECTS SOLID, VII