Pb0.5Sr0.5TiO3精细结构的第一性原理分析.pdfVIP

45 2 Vol.45 No.2 2009 2 217—222 ACTA METALLURGICA SINICA Feb. 2009 pp.217–222 Pb0.5Sr0.5TiO3  ∗ 1,2,3) 1,2,3) 4) 4) 1) Æ, 710068 2) , 100039 3) , 716000 4) , 710127 , (VCA) , Pb0.5Sr0.5TiO3 (PST) . PST , A Æ. : PST , Ti Æ [001] 0.012 nm , PST . O 2p Ti 3d O—Pb O—Sr  TiO6 , ,  PST . Pb0.5Sr0.5TiO3 (PST), , , , (VCA) O641 ℄ A 0412−1961(2009)02−0217−06 FIRST–PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3 ZHANG Weihu 1,2,3) , ZHANG Fuchun 1,2,3) , ZHANG Zhiyong 4) , YAN Junfeng 4) 1) Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 710068 2) Graduate University of Chinese Academy of Sciences, Beijing 100039 3) College of Physics Electronic Information, Yan’an University, Yan’an 716000 4) Information Science and Technology Institution, Northwest University, Xi’an 710127 Correspondent: ZHANG Weihu, professor, Tel: E-mail: ydzwh@163.com Supported by Special Foundation of Education Department of Shaanxi Province (No.08JK487) Manuscript received 2008–06–30, in revised form 2008–10–31 ABSTRACT The electronic structures and properties of Pb0.5Sr0.5TiO3 (PST) were calculated by the plane wave ultra–soft pseudo–potential and virtual crystal approximate (VCA) technologies based upon the density function theory (DFT) within the general gradient approximation. The changed trend of the total energy of PST solid solution was analyzed, and the equilibrium configuration of A–site cations (Pb and Sr) in the ferroelectric phase was determined. The calculated results revealed that the energy of PS