%0 Journal Article
%T First-principles study on tetragonal BaTiO3 ferroelectric<br>四方相BaTiO3铁电性的第一性原理研究
%A Xue Wei-Dong
%A Chen Zhao-Yong
%A Yang Chun
%A Li Yan-Rong
%A <br>薛卫东
%A 陈召勇
%A 杨 春
%A 李言荣
%J 物理学报
%D 2005
%I 
%X Based on the generalized gradient approximation (GGA), the total-energy, overla p populations and valence charges in the case of Ti atoms moving along c axis in cubic and tetragonal phases were calculated by using ultrasoft pseudopotentials ( USP) plane wave method. It was demonstrated that the energy of tetragonal BaTiO 3 was the lowest when Ti atoms move along the c axis by up to 0.012nm, an d t he sponta neous polarization was 0.261C/m2 , which was consistent with experimental res ult s. Moreover, it was also confirmed that the ferroelectric stability of BaTiO 3 could be attributed to the orbital hybridization of 2p orbit of oxygen atom and 3d orbit of Ti atom.
%K tetragonal phase BaTiO3
%K ferroelectric
%K displacement
%K density of states (DOS)<br>四方相BaTiO3，
%K 铁电性，
%K 位移，
%K 态密度
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=1781C195F2C89501&yid=2DD7160C83D0ACED&vid=318E4CC20AED4940&iid=0B39A22176CE99FB&sid=E002FF26604EFFAB&eid=D5B44BB3CCE27369&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=15