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Electronic structures of the Mn^2+ :CdMoO4 crystal axe studied within the framework of the fully relativistic self-consistent Dirac Slater theory, using a numerically discrete variation (DV-Xα) method. The calculated results indicate that the 3d states of Mn have donor energy level in the forbidden band of CdMoO4 crystal. The O^2- transition energy of O 2p→Mn 3d is 3.12eV under excitation corresponding electronic transition being O^2-+Mn^2+→↑hvex=3.12 eV O^-- +Mn^+→↑hvem O^2-+Mn^2+. It is predicted that the wavelength of emission should be located in the range of the 500-600nm. Thus the 500-600mm emission bands peaking at 550nm (2.25eV) of CdMoO4 crystal under excitation may be related to the Mn-like dopant ion in CdMoO4 crystal. 相似文献
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