%0 Journal Article
%T First Principles Study on Electronic Structures of Mn2+:CdMoO4 Crystals<br>First Principles Study on Electronic Structures of Mn^2＋：CdMoO4 Crystals
%A WANG Xi-En
%A LIU Ting-Yu
%A ZHANG Qi-Ren
%A ZHANG Hai-Yan
%A SONG Min
%A GUOXiao-Feng
%A YIN Ji-Gang
%A <br>王希恩
%A 刘廷禹
%A 张启仁
%A 张海燕
%A 宋敏
%A 郭小丰
%A 尹继刚
%J 中国物理快报
%D 2008
%I 
%X 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.
%K 61
%K 72
%K Ji
%K 61
%K 72
%K Bb
%K 71
%K 15
%K -m
%K 71
%K 20
%K -b<br>电子构造
%K 晶体结构
%K 物理学特性
%K Mn^2＋：CdMoO4
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=1FB430E20F9377424D1DCC356D21CFF1&yid=67289AFF6305E306&vid=C5154311167311FE&iid=38B194292C032A66&sid=9E5DBB98644FDC52&eid=3F10405738B4D004&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=20