含色心BaMgF4晶体电子结构的研究

Electronic Structures of BaMgF4 Crystal with F Color Centres

  • 摘要: 运用相对论性的密度泛函离散变分法(DV-Xα)研究BaMgF4晶体中F型色心的电子结构.计算中采用冻结原子核的H原子模拟F心,在DV-Xα源程序增加H原子2p态,使F心激发态的计算结果在物理上更加合理.计算结果表明,F心的基态和激发态均出现在禁带中;并用过渡态的方法计算得到F心的电子从基态到激发态的光学跃迁能量为5.12 eV,对应242 nm处的吸收带,计算结果与实验结果吻合得很好,因此,推测F心在BaMgF4晶体中引起236~274 nm的吸收.

     

    Abstract: Electronic structure of BaMgF4 crystal containing F color centers is studied within the framework of fully relativistic self-consistent Dirac-Slater theory,using a numerically discrete variational(DV-Xα) method.2p state of H atom is added into the program.It is concluded that energy levels of F color center are located in forbidden band of the crystal.Optical transition energy from ground state to excited state of the F color center is 5.12 eV,which corresponds to 242 nm absorption bands.They are well consisted with experiments.Absorption bands resulted from an F color center in BaMgF4 crystal are located in 236-274 nm.

     

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