%0 Journal Article
%T The colour centers and self-trapped exciton in KMgF33<br>KMgF3晶体的色心和自陷态激子研究
%A Huang Gui-Qin
%A Liu Mei
%A Chen Ling-Fu
%A <br>黄桂芹
%A 刘 楣
%A 陈凌孚
%J 物理学报
%D 2005
%I 
%X The ab initio method is used to model the colour centers and self-trapped excitons in KMgF 3. The geometry optimization of the defect cluster, including the F center, shows that the relaxation of the lattice around the F center is very small. The calculated Mulliken populations for F center in its ground state and excite state show that the ground state wavefunction of F center is well localized, but the excited state wavefunction of it is more diffuse. Furthermore, our results show that the V K center moves toward the nearby interstitial site, but keeping the molecular axis along the 110] direction. The relaxation of the self-trapped excitons consists of an axial translation superimposed with a rotation. The calculated excitation energies of F center, V K center and the emission energy of self-trapped exciton are compared with their experimental values.
%K colour center
%K self-trapped exciton
%K ab initio
%K KMgF33 ionic crys tal<br>色心
%K 自陷态激子，从头计算
%K KMgF33离子晶体
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=393FBEA022431852&yid=2DD7160C83D0ACED&vid=318E4CC20AED4940&iid=E158A972A605785F&sid=FC8D65835446970D&eid=0CCE46DAE11318DE&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=28