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Electronic Structures of BaMgF4 Crystal with F Color Centres
KNAG Lingling, LIU Tingyu, ZHANG Qiren, XU Lingzhi
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2011, 28 (3):
451-455.
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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