摘要
运用相对论性的密度泛函离散变分(DV-Xα)方法模拟计算了 PbWO_4(PWO)晶体中 F 型色心的电子结构,得到了 PWO 晶体的态密度分布,讨论了色心的可能光学跃迁模式,并用过渡态方法计算了跃迁能量。计算结果表明,F、F^+心在 PWO 晶体的禁带中引入了施主能级,F、F^+心可向 W 5d 轨道发生跃迁,其跃迁能分别是1．83 eV、2．28 eV,因此,可推断 F、F^+心能引起 PWO 晶体中 680 nm、550 nm 的吸收。
The electronic structures of PbWO4 crystals containing F type color centers are studied with the framework of the fully relativistic self-consistent direc-slater theory, by using a numerically discrete variational （DV-Xα） method. In the calculation, the lattice relaxation of ions around the oxygen vacancy has been considered. Their densities of states are also obtained. The results show that F and F^＋ centers have donor energy level in forbidden band and the optical transition energy are 1.83 eV, 2.28 eV, respectively. They could result in the 680 nm, 550 nm absorption bands in PbWO4 crystals.
出处
《上海理工大学学报》
EI
CAS
北大核心
2005年第6期491-493,497,共4页
Journal of University of Shanghai For Science and Technology
