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-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 O2-+Mn2+(hvex=3.12eV)→O-+Mn+(hvem)→O2-+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.
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 3.12eV under excitation corresponding electronic transition being O2-+Mn2+(hvex=3.12eV)→O-+Mn+(hvem)→O2-+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.
(Electron density of states and band structure of crystalline solids)
引用本文:
WANG Xi-En;LIU Ting-Yu;ZHANG Qi-Ren;ZHANG Hai-Yan;SONG Min;GUOXiao-Feng;YIN Ji-Gang. First Principles Study on Electronic Structures of Mn2+:CdMoO4 Crystals[J]. 中国物理快报, 2008, 25(3): 1042-1044.
WANG Xi-En, LIU Ting-Yu, ZHANG Qi-Ren, ZHANG Hai-Yan, SONG Min, GUOXiao-Feng, YIN Ji-Gang. First Principles Study on Electronic Structures of Mn2+:CdMoO4 Crystals. Chin. Phys. Lett., 2008, 25(3): 1042-1044.
2008, Vol. 25 
