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

[31] SMALL POLARONS AND POLARON TRANSITIONS
STONEHAM, AM
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 : 505 - 516
[32] STONEHAM AM, 1975, THEORY DEFECTS SOLID, pCH18
[33] SUMI H, 1984, J PHYS SOC JPN, V53, P349
[34] ELECTRONIC-STRUCTURE OF MGO STUDIED BY ANGLE-RESOLVED ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY
TJENG, LH
VOS, AR
SAWATZKY, GA
[J]. SURFACE SCIENCE, 1990, 235 (2-3) : 269 - 279
[35] Tolpygo K. B., 1957, UKR FIZ ZH, V2, P242
[36] TOLPYGO KB, 1958, UKR FIZ ZH, V3, P145
[37] MECHANISTIC AND KINETIC-STUDIES OF THE REACTIONS OF GAS-PHASE METHYL RADICALS WITH METAL-OXIDES
TONG, YD
LUNSFORD, JH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (13) : 4741 - 4746
[38] SELF-TRAPPING OF AN ELECTRON BY THE ACOUSTICAL MODE OF LATTICE VIBRATION .1.
TOYOZAWA, Y
[J]. PROGRESS OF THEORETICAL PHYSICS, 1961, 26 (01): : 29 - 44
[39] TOYOZAWA Y, 1986, EXCITONIC PROCESSES
[40] THEORY OF ELECTRONIC DEFECTS - APPLICATIONS TO MGO AND ALKALI-HALIDES
VAIL, JM
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1990, 51 (07) : 589 - 607

← 1 2 3 4 5 →