%0 Journal Article
%T Pressure induced band-gap changes in (Ba0.5Sr0.5)TiO3 (BST) from first-principles calculations<br>立方（Ba_（0.5）Sr_（0.5））TiO_3高压诱导带隙变化的第一性原理研究
%A Deng Yang
%A Wang Ru-Zhi
%A Xu Li-Chun
%A Fang Hui
%A Yan Hui
%A <br>邓杨
%A 王如志
%A 徐利春
%A 房慧
%A 严辉
%J 物理学报
%D 2011
%I 
%X The high-pressure behaviors of crystalline (Ba0.5Sr0.5)TiO3 (BST) are investigated, using the first-principles calculations based on the density functional theory. The results show that as pressure increases, the band gap of BST first increases and peaks at around 55 GPa, and then gradually decreases. The analysis of density of states shows that in the low-pressure region (0<P<55 GPa), the increase in band gap is due to the formation of anti-bonding states and bonding states in the conduction band and valence band, respectively. In the high-pressure region (P>55 GPa), the delocalization phenomenon in dominant due to the fact that the delocaligation action exceeds the force of bonding state and anti-bonding state, which results in the decrease of the band gap.
%K (Ba0
%K 5Sr0
%K 5)TiO3 (BST)
%K high-pressure
%K first-principle
%K band gap<br>钛酸锶钡
%K 第一性原理
%K 高压
%K 能带间隙
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=7FB288757ED284A0FEF90C870AFFF248&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=708DD6B15D2464E8&sid=DB59E279D6035597&eid=DB59E279D6035597&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=35