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 electron structure of F-type color centers in CaWO4 crystal was studied by using the relativistic DFT method (DV-Xα) .The calculated results show that F and F + centers introduce new donor levels into the forbidden band. And the transition energies of the F, F + transition from the center to the conduction band are calculated to be 1.92eV and 2.42eV, respectively. Therefore, it is theoretically inferred that the energies of the F and F + centers in the CaWO4 crystal May cause absorption at 650 nm and 515 nm, thereby indicating that the 650 nm and 515 nm absorption bands in the CaWO 4 crystal originate in the F and F + centers in the crystal.