THEORETICAL SIMULATION OF LOCALIZED HOLES IN MGO

被引：43

作者：

SHLUGER, AL ^{[1
]}

HEIFETS, EN ^{[1
]}

GALE, JD ^{[1
]}

CATLOW, CRA ^{[1
]}

机构：

[1] UNIV LATVIA, DEPT CHEM PHYS CONDENSED MATTER, RIGA 226098, LATVIA, USSR

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1992年 / 4卷 / 26期

关键词：

D O I：

10.1088/0953-8984/4/26/005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We propose a consistent approach to the study of hole self-trapping and diffusion in ionic crystals based on the static quantum-chemical calculation of the self-trapping energy and adiabatic barriers for hole diffusion. The calculations made for MgO revealed the possibility that the hole is localized on one anion site in the perfect lattice and predict its high mobility.

引用

页码：5711 / 5722

页数：12

共 42 条

[1] [Anonymous], 1970, APPROXIMATE MOL ORBI
[2] BOBROWICZ EW, 1977, MODERN THEORETICAL C, V13, P79
[3] ELECTRONIC-STRUCTURE AND STABILITY OF DIFFERENT CRYSTAL PHASES OF MAGNESIUM-OXIDE
CAUSA, M
DOVESI, R
PISANI, C
ROETTI, C
[J]. PHYSICAL REVIEW B, 1986, 33 (02): : 1308 - 1316
[4] TRAPPED-HOLE CENTERS IN ALKALINE-EARTH OXIDES
CHEN, Y
ABRAHAM, MM
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1990, 51 (07) : 747 - 764
[5] ELECTRONIC BAND-STRUCTURE OF MAGNESIUM AND CALCIUM OXIDES
DAUDE, N
JOUANIN, C
GOUT, C
[J]. PHYSICAL REVIEW B, 1977, 15 (04): : 2399 - 2405
[6] TRAPPING AND ANNIHILATION OF ELECTRONS AND POSITIVE HOLES IN KCL-TLCL
DELBECQ, CJ
GHOSH, AK
YUSTER, PH
[J]. PHYSICAL REVIEW, 1966, 151 (02): : 599 - &
[7] LATTICE-DYNAMICS OF ALKALI-HALIDES USING THE BREATHING SHELL-MODEL
DOCHY, F
[J]. PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 1980, 59 (02): : 531 - 542
[8] COMPUTER-SIMULATION OF ALKALI-METAL TRAPPED HOLE DEFECTS IN ALKALINE-EARTH OXIDES
FOOT, JD
COLBOURN, EA
CATLOW, CRA
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1988, 49 (10) : 1225 - 1232
[9] HIGHLY MOBILE OXYGEN HOLES IN MAGNESIUM-OXIDE
FREUND, MM
FREUND, F
BATLLO, F
[J]. PHYSICAL REVIEW LETTERS, 1989, 63 (19) : 2096 - 2099
[10] SELF-TRAPPED HOLES IN AMORPHOUS-SILICON DIOXIDE
GRISCOM, DL
[J]. PHYSICAL REVIEW B, 1989, 40 (06): : 4224 - 4227

← 1 2 3 4 5 →