First-principles study on the electronic structure of CaWO4 crystals containing the F-type centers

被引：1
|
作者：
Shao, Zexu [1 ]
Zhang, Qiren [1 ]
Liu, Tingyu [1 ]
Chen, Jianyu [1 ]
机构：
[1] Shanghai Univ Sci & Technol, Coll Sci, Shanghai 200093, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2008年 / 146卷 / 5-6期
关键词：
CaWO4; crystal; F and F+ centers; optical absorption bands; DV-X alpha;
D O I：
10.1016/j.ssc.2008.02.014
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structure of CaWO4 crystals containing the F-type color centers are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational (DV-X alpha) method. The results indicate that the F and F+ centers reveal donor energy levels in the forbidden gap. The optical transition energies are 1.89 eV and 2.42 eV (660 nm and 515 nm, respectively). We conclude that the experimentally observed 520 nm absorption band could originate from the F+ center. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：258 / 260
页数：3
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