ENERGY-LEVELS OF CU+ IN THE OXIDE INSULATORS CULAO2 AND CUZR2(PO4)(3)

被引：26

作者：

BOUTINAUD, P ^{[1
]}

GARCIA, D ^{[1
]}

PARENT, C ^{[1
]}

FAUCHER, M ^{[1
]}

LEFLEM, G ^{[1
]}

机构：

[1] LETS,UPR 210,F-92195 MEUDON,FRANCE

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1995年 / 56卷 / 09期

关键词：

OXIDES; AB INITIO CALCULATIONS; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; LUMINESCENCE;

D O I：

10.1016/0022-3697(95)00044-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Multi-Configuration Self Consistent Field (MC-SCF) calculations using the LCAO approximation were performed on the two oxide insulators CuLaO2 and CuZr2(PO4)(3). These calculations confirm our previous interpretations of the spectroscopic characteristics of monovalent copper in these photoluminescent compounds. Three different clusters were considered: the linear (CuO2)(3-) ''dumb-bell'' in CuLaO2, the Cu+ ion in the M(1) site of CuZr2(PO4)(3) and the (Cu+)(2) pair located in the M(1) site of this phosphate. The agreement between calculated and experimental data is discussed.

引用

页码：1147 / 1154

页数：8

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