| Original Articles |
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First Principles Study on Electronic Structures of Mn2+:CdMoO4 Crystals |
WANG Xi-En;LIU Ting-Yu;ZHANG Qi-Ren;ZHANG Hai-Yan;SONG Min;GUO
Xiao-Feng;YIN Ji-Gang |
| College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Cite this article: |
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WANG Xi-En, LIU Ting-Yu, ZHANG Qi-Ren et al 2008 Chin. Phys. Lett. 25 1042-1044 |
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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.
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| Keywords:
61.72.Ji
61.72.Bb
71.15.-m
71.20.-b
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Received: 03 August 2007
Published: 27 February 2008
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| PACS: |
61.72.Ji
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61.72.Bb
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(Theories and models of crystal defects)
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71.15.-m
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(Methods of electronic structure calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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