SrWO_4晶体中F型色心电子结构的研究  

Study on electronic structures of SrWO_4 crystals containing F type color centers

作　　者：宋敏[1] 张启仁[1] 刘廷禹[1] 尹继刚[1] 郭小丰[1] 张海燕[1] 王希恩[1] 

机构地区：[1]上海理工大学理学院,上海200093

出　　处：《上海理工大学学报》2008年第6期539-542,共4页Journal of University of Shanghai For Science and Technology

摘　　要：运用相对论的密度泛函离散变分法(DV-Xα)研究了SrWO4晶体中F型色心的电子结构.计算结果表明,F和F+心在禁带中引入了新的施主能级;从施主能级到导带底的电子跃迁能分别是1.858,2.14 eV,这分别与669,581 nm的吸收带相对应.由此说明SrWO4晶体中669,581 nm吸收带起源于晶体中的F和F+心.The electronic structures of SrWO4 crystals containing F-type color centers were studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational DV-X（α） method. The calculation reveals that both the F and F^＋ centers in SrWO4 have donor energy levels within the forbidden band. The electronic transition energies from the donor level to the bottom of the conduction band are 1. 858 eV and 2.14 eV, corresponding to the 669nm and 581 nm absorption bands respectively. It is therefore predicted that the 581- 669 nm absorption bands originate from the F and F＋ centers in SrWO4 crystal.

关 键 词：SrWO4晶体 F和F^+心 吸收带 

分 类 号：O483[理学—固体物理]