摘要
运用相对论的密度泛函离散变分法(DV-Xα)研究了CaWO4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;分析了晶体内可能存在的光学跃迁模式,并通过过渡态的方法计算了F,F+心跃迁到导带底的能量分别为1.92eV和2.42eV.因此,从理论上推断了F和F+心在CaWO4晶体中可能引起650nm和515nm的吸收,由此说明CaWO4晶体中650nm和515nm吸收带起源于晶体中的F和F+心.
The electronic structure of CaWO4 crystal containing F-type color centers are studied within the framework of the fully relativistic self-consistent Direc-Slater theory, using a numerically discrete variational （DV-Xa） method. We come to a conclusion that F and F^＋ color centers exhibit donor energy level located in the forbidden band. The optical transition energies are 1.92 eV and 2.42 eV, respectively, which correspond to the 650 nm and 515 nm absorption bands. It is predicted that the 650 nm and 515 nm absorption bands originate from the F and F^＋ centers in CaWO4 crystals.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第7期4089-4093,共5页
Acta Physica Sinica
