Theoretical studies of the local structures and the g factors for the tetragonal Ti3+-V-O centers in BaTiO3 bulks and thin films

doi:10.1051/epjap/2011110229

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	Theoretical studies of the local structures and the g factors for the tetragonal Ti3+-V-O centers in BaTiO3 bulks and thin films
	Zhang, Z. -H.1; Wu, S. -Y.1,2; Kuang, M. -Q.1; Song, B. -T.1
通讯作者	Zhang, Z. -H.(zhihongzhang723@163.com)
	2011-10-01
发表期刊	EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS
ISSN	1286-0042
卷号	56 期号:1 页码:6
摘要	The local structures and the EPR g factors g(parallel to) and g(perpendicular to) are theoretically studied for the tetragonal Ti3+-V-O centers in BaTiO3 bulks and thin films using the perturbation formulas of the g factors for a 3d(1) ion in tetragonally elongated octahedra and compressed tetrahedra, respectively, based on the cluster approach. For the Ti3+-V-O center in BaTiO3 bulks, the impurity Ti3+ suffers the displacement away from the oxygen vacancy V-O by about 0.15 angstrom along the C-4 axis due to the electrostatic repulsion of the V-O. Nevertheless, the Ti3+-V-O center in BaTiO3 thin films may exhibit the tetragonally compressed tetrahedron, characterized by the bond angle 55.88 degrees larger than that (approximate to 54.74 degrees) of an ideal tetrahedron. The quite different g factors (especially g anisotropies Delta g = g(parallel to) - g(perpendicular to)) for the two kinds of samples are discussed, in view of the dissimilar bonding or coordination environments (i.e., incomplete bonding in the thin films may lead to the lower coordination number).
资助者	Fundamental Research Funds for the Central Universities
DOI	10.1051/epjap/2011110229
收录类别	SCI
语种	英语
资助项目	Fundamental Research Funds for the Central Universities[ZYGX2010J047] ; Fundamental Research Funds for the Central Universities[E022050205]
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000296771000009
出版者	CAMBRIDGE UNIV PRESS
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/104785
专题	中国科学院金属研究所
通讯作者	Zhang, Z. -H.
作者单位	1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Z. -H.,Wu, S. -Y.,Kuang, M. -Q.,et al. Theoretical studies of the local structures and the g factors for the tetragonal Ti3+-V-O centers in BaTiO3 bulks and thin films[J]. EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS,2011,56(1):6.
APA	Zhang, Z. -H.,Wu, S. -Y.,Kuang, M. -Q.,&Song, B. -T..(2011).Theoretical studies of the local structures and the g factors for the tetragonal Ti3+-V-O centers in BaTiO3 bulks and thin films.EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS,56(1),6.
MLA	Zhang, Z. -H.,et al."Theoretical studies of the local structures and the g factors for the tetragonal Ti3+-V-O centers in BaTiO3 bulks and thin films".EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS 56.1(2011):6.