MECHANISM OF SELF-TRAPPED HOLE MOTION IN CORUNDUM CRYSTALS

被引：17

作者：

JACOBS, PWM ^{[1
]}

KOTOMIN, EA ^{[1
]}

STASHANS, A ^{[1
]}

TALE, IA ^{[1
]}

机构：

[1] UNIV LATVIA,INST SOLID STATE PHYS,RIGA 226098,LATVIA

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1993年 / 67卷 / 04期

关键词：

D O I：

10.1080/13642819308207692

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomistic simulations of the self-trapped hole equilibrium geometry and migration in a pure corundum crystal have been carried out using the semiempirical method of intermediate neglect of differential overlap and atom-atom potentials, as implemented in the CASCADE code. The activation energies for three different hole-hopping mechanisms are calculated. It is shown that the 60-degrees reorientations of a self-trapped hole and hopping to the nearest O-atom triangle require almost the same activation energy, approximately 0.9 eV, which agrees quite well with the experimental value for hole migration of 0.7 eV. A new mechanism of small-polaron motion is suggested.

引用

页码：557 / 567

页数：11

共 49 条

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[2]

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