First-principles calculations of the self-trapped exciton in crystalline NaCl

被引：10

作者：

Perebeinos, V ^{[1
]}

Allen, PB

Weinert, M

机构：

[1] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA

[2] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 19期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevB.62.12589

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The atomic and electronic structure of the lowest triplet state of the off-center (C-2 nu symmetry) self-trapped exciton in crystalline NaCl is calculated using the local-spin-density (LSDA) approximation. In addition, the Franck-Condon broadening of the luminescence peak and the a(1g) --> b(3u) absorption peak are calculated and compared to experiment. LSDA accurately predicts transition energies if the initial and final states are both localized or delocalized, but I eV discrepancies with experiment occur if one state is localized and the other is delocalized.

引用

页码：12589 / 12592

页数：4

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