FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3

CORC > 西安光学精密机械研究所 > 中国科学院西安光学精密机械研究所 > 研究生部

	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
刊名	acta metallurgica sinica
	2009-02-11
卷号	45 期号:2 页码:217-222
关键词	Pb0.5Sr0.5TiO3 (PST) fine structure ferroelectric first-principle virtual crystal approximation (VCA)
ISSN号	0412-1961
产权排序	1
英文摘要	the electronic structures and properties of ph0.5sr0.5tio3 (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 pst appeared minimum when the off-center displacement of ti atom was up to 0.012 nm along (001) direction, the! strong hybridization between o 2p and ti 3d and part hybridizations between o pb and o-sr showed in increase in the distortion of tio6 octahedron and a reduce in the system total energy, which led to the formation of ferroelectric. domains.
WOS标题词	science & technology ; technology
类目[WOS]	metallurgy & metallurgical engineering
研究领域[WOS]	metallurgy & metallurgical engineering
关键词[WOS]	(pb,sr)tio3 thin-films ; ferroelectricity ; origin
收录类别	SCI ; EI
语种	中文
WOS记录号	WOS:000264304600016
公开日期	2011-10-08
内容类型	期刊论文
源URL	[http://ir.opt.ac.cn/handle/181661/11605]
专题	西安光学精密机械研究所_研究生部
作者单位	1.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China 3.Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Peoples R China 4.Northwest Univ, Informat Sci & Technol Inst, Xian 710127, Peoples R China
推荐引用方式 GB/T 7714	Zhang Weihu,Zhang Fuchun,Zhang Zhiyong,et al. FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3[J]. acta metallurgica sinica,2009,45(2):217-222.
APA	Zhang Weihu,Zhang Fuchun,Zhang Zhiyong,&Yan Junfeng.(2009).FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3.acta metallurgica sinica,45(2),217-222.
MLA	Zhang Weihu,et al."FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3".acta metallurgica sinica 45.2(2009):217-222.