Semi-empirical simulations of the electron centers in MgO crystal

被引：44

作者：

Eglitis, R. I. ^{[1
,2
]}

Kuklja, M. M. ^{[3
]}

Kotomin, E. A. ^{[1
,4
]}

Stashans, A. ^{[1
]}

Popov, A. I. ^{[1
]}

机构：

[1] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[2] Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden

[3] Univ Latvia, Inst Chem Phys, LV-1586 Riga, Latvia

[4] Aarhus Univ, Inst Phys & Astron, DK-8000 Aarhus C, Denmark

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1996年 / 5卷 / 04期

关键词：

D O I：

10.1016/0927-0256(95)00046-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals - F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F+ -> F photoconversion is discussed.

引用

页码：298 / 306

页数：9

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