Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study

被引：23

作者：

Lichanot, A ^{[1
]}

Larrieu, C

Zicovich-Wilson, C

Roetti, C

Orlando, R

Dovesi, R

机构：

[1] IFR, UMR 5624, Lab Chim Struct, F-64000 Pau, France

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1998年 / 59卷 / 6-7期

关键词：

D O I：

10.1016/S0022-3697(97)00249-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Li and Na trapped hole centres in MgO, CaO and SrO are studied with the periodic ab initio Hartree-Fock program CRYSTAL by using the supercell approach. A 64 atom supercell has been used that, in a preliminary investigation on the Li-MgO system, has been shown to be large enough to reduce the defect-defect interaction to negligible values. The metal ion M+ = Li+, Na+ and its first nearest neighbours (six oxygen ions) have been allowed to relax. In all the cases the hole is localized on an oxygen ion (O-) and M+ and O- relax in opposite directions. The calculated geometry after relaxation and the hyperfine and quadrupolar coupling constants are in reasonable agreement with data from ENDOR experiments. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：1119 / 1124

页数：6

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