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

Abstract

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 3.12 eV under excitation corresponding electronic transition being . 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 (2.25 eV) of CdMoO4 crystal under excitation may be related to the Mn-like dopant ion in CdMoO4 crystal.