| First Principles Study on Electronic Structures of Mn^2＋：CdMoO4 Crystals |
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| 引用本文： | 王希恩 刘廷禹 张启仁 张海燕 宋敏 郭小丰 尹继刚. First Principles Study on Electronic Structures of Mn^2＋：CdMoO4 Crystals[J]. 中国物理快报, 2008, 25(3): 1042-1044 |
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| 作者姓名： | 王希恩 刘廷禹 张启仁 张海燕 宋敏 郭小丰 尹继刚 |
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| 作者单位： | College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| 基金项目： | Supported by the Doctor Foundation of USST （X696）. Shanghai Leading Academic Discipline Project under Grant No T0501. |
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| 摘 要： | 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.
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| 关 键 词： | 电子构造 晶体结构 物理学特性 Mn^2+:CdMoO4 |
| 收稿时间： | 2007-08-03 |
First Principles Study on Electronic Structures of Mn2+:CdMoO4 Crystals |
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| 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]. Chinese Physics Letters, 2008, 25(3): 1042-1044 |
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| Authors: | WANG Xi-En LIU Ting-Yu ZHANG Qi-Ren ZHANG Hai-Yan SONG Min GUOXiao-Feng YIN Ji-Gang |
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| Affiliation: | College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Abstract: | |
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| Keywords: | 61.72.Ji 61.72.Bb 71.15.-m 71.20.-b |
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