CLUSTER-MODELS FOR ELECTRONIC-STRUCTURE OF OXIDE CERAMICS

被引：12

作者：

ELLIS, DE ^{[1
]}

GUO, J ^{[1
]}

LAM, DJ ^{[1
]}

机构：

[1] ARGONNE NATL LAB, FAC MAT SCI, ARGONNE, IL 60439 USA

来源：

JOURNAL OF THE AMERICAN CERAMIC SOCIETY | 1990年 / 73卷 / 11期

关键词：

alumina; clusters; electronic structure; oxides; surface structure;

D O I：

10.1111/j.1151-2916.1990.tb06443.x

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Recent progress in using cluster models to calculate electronic structure of oxide ceramics such as transition‐metal monoxides, zirconia, α‐alumina, ruby, and copper‐based superconducting oxides is reviewed. The self‐consistent field local density theory is used to find potentials, energy levels, and wave functions for a fragment consisting of N atoms embedded in the infinite solid. The single‐particle spectra are compared with photoelectron and optical data, and with X‐ray absorption and emission. Total energy calculations provide cohesive energies for prediction of relative stability of defect structures and lattice relaxation in the vicinity of impurities. A brief description is given of surface‐structure calculations for an α‐alumina (0001) surface. Copyright © 1990, Wiley Blackwell. All rights reserved

引用

页码：3231 / 3237

页数：7

共 74 条

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