【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 PbWO₄（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。更多还原

【Abstract】 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 dis- crete 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.更多还原