First principles study on electronic structures of Mn2+: CdMoO4 crystals

摘要

Electronic structures of the Mn2+: CdMoO4 crystal are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variation (DV-X alpha) method. The calculated results indicate that the 3d states of Mn have donor energy level in the forbidden band of CdMoO4 crystal. The transition energy of O 2p -> Mn 3d is 3.12 eV under excitation corresponding electronic transition being O2- + Mn2+ -> (h upsilon ex = 3.12eV) O- +Mn+ -> (h upsilon em) O2- +Mn2+. It is predicted that the wavelength of emission should be located in the range of the 500-600 nm. Thus the 500-600nm emission bands peaking at 550nm (2.25 eV) of CdMoO4 crystal under excitation may be related to the Mn-like dopant ion in CdMoO4 crystal.