VACANCY MOTION IN MAGNESIUM-OXIDE ANALYZED VIA THE CNDO/2 CLUSTER MODEL

被引：5

作者：

SKALA, L

KENKRE, VM

WEISER, MW

KATZ, JD

机构：

[1] UNIV NEW MEXICO,CTR MICROENG CERAM,ALBUQUERQUE,NM 87131

[2] UNIV NEW MEXICO,DEPT PHYS & ASTRON,ALBUQUERQUE,NM 87131

[3] UNIV CALIF LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87544

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1991年 / 164卷 / 02期

关键词：

D O I：

10.1002/pssb.2221640220

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The dynamics of vacancies in magnesium oxide are studied applying the CNDO/2 method to calculate the electronic properties of clusters both, with and without magnesium and oxygen vacancies. The potentials for vacancy motion are calculated and detailed information about the character of bonding in the neighbourhood of a vacancy is obtained. It is found that the potential for magnesium ion migration is more squared-off than the potential for oxygen ion migration. The shape of the potential well is expected to have practical relevance in microwave-driven ionic diffusion.

引用

页码：515 / 524

页数：10

共 13 条

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[Anonymous], 1970, APPROXIMATE MOL ORBI

[2]

KENKRE VM, IN PRESS

[3]

Kingery W.D., 1976, INTRO CERAMICS, V17

[4]

Kingery W. D., 1983, ADV CERAMICS, V10