First Principles Study on Electronic Structures of Mn²⁺:CdMoO₄ Crystals

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-Xα) 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 3.12eV under excitation corresponding electronic transition being O^2-+Mn²⁺ (hv_ex=3.12eV)→O^-+Mn⁺(hv_em)→O^2-+Mn²⁺. It is predicted that the wavelength of emission should be located in the range of the 500--600nm. Thus the 500--600nm emission bands peaking at 550nm (2.25eV) of CdMoO₄ crystal under excitation
may be related to the Mn-like dopant ion in CdMoO₄ crystal.