第一性原理研究BaMoO_4晶体中F和F^+色心的电子结构

First-principles study on electronic structures of BaMoO_4 crystal containing F and F^+ color centers

运用相对论密度泛函离散变分法(DV-Xα)计算了BaMoO4晶体中F和F+色心的电子结构.结果表明:F和F+心在禁带中引入了新的施主能级,采用过渡态的方法计算得到了F和F+心到导带底部的跃迁能量分别为1.86 eV和2.11 eV,对应668 nm和590 nm的吸收.由此说明BaMoO4晶体中668 nm和590 nm吸收带起源于晶体中的F和F+心.

The electronic structures of BaMoO4 crystal containing F and F^＋ centers were studied within the framework of the fully relativistic self-consistent Dirac-Slater theory by using the numerically discrete variational （DV-Xα） method. The calculation indictes that the donor energy levels of both F and F^＋ centers are located in the forbidden band. The electronic transition energy from the donor level to the bottom of the conduction band of F and F^＋ is 1.86 eV and 2.11 eV related to the 668 nm and 590 nm absorption bands respectively. The 668 nm and 590 nm absorption bands are originated from the F and F^＋ centers in BaMoO4 crystal.