CALCULATION OF ELECTRONIC STATES IN PEROVSKITE-TYPE OXIDE BY THE DV-X-ALPHA METHOD - THE EFFECTS OF OXYGEN DEFECTS

被引：9

作者：

GOTO, K ^{[1
]}

MUNAKATA, F ^{[1
]}

YAMANAKA, M ^{[1
]}

ADACHI, H ^{[1
]}

机构：

[1] KYOTO UNIV,FAC ENGN,SAKYO KU,KYOTO 60601,JAPAN

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 1995年 / 119卷 / 01期

关键词：

D O I：

10.1016/0022-4596(95)80011-D

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The effects of oxygen defects on the electronic states in the perovskite-type oxide, SrCoO3-delta, were investigated by the DV-X alpha molecular orbital method. The oxygen-defect model was constructed on the basis of the brownmillerite-type structure. We calculated four kinds of cluster models, corresponding to delta = 0, 1/6, 1/3, and 1/2, The calculated energy of O1s state in SrCoO3-delta Splits into two levels with the energy difference of 2 eV, which is consistent with the experimented results in La1-xSrxCoO3-delta by X-ray photoelectron spectroscopy. (C) 1995 Academic Press, Inc.

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页码：76 / 79

页数：4

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