Theoretical studies of the local structures and the g factors for the tetragonal Ti(3+)-V(O) centers in BaTiO(3) bulks and thin films

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	Theoretical studies of the local structures and the g factors for the tetragonal Ti(3+)-V(O) centers in BaTiO(3) bulks and thin films
	Z. H. Zhang; S. Y. Wu; M. Q. Kuang; B. T. Song
	2011
发表期刊	European Physical Journal-Applied Physics
ISSN	1286-0042
卷号	56 期号:1
摘要	The local structures and the EPR g factors g(parallel to) and g(perpendicular to) are theoretically studied for the tetragonal Ti(3+)-V(O) centers in BaTiO(3) 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 Ti(3+)-V(O) center in BaTiO(3) bulks, the impurity Ti(3+) 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 Ti(3+)-V(O) center in BaTiO(3) 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).
部门归属	[zhang, z. -h.; wu, s. -y.; kuang, m. -q.; song, b. -t.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, s. -y.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhang, zh (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;zhihongzhang723@163.com
关键词	Electron-paramagnetic Resonance Atomic Screening Constants Superposition Model Spin-resonance Scf Functions Crystals Epr
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30941
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. H. Zhang,S. Y. Wu,M. Q. Kuang,et al. Theoretical studies of the local structures and the g factors for the tetragonal Ti(3+)-V(O) centers in BaTiO(3) bulks and thin films[J]. European Physical Journal-Applied Physics,2011,56(1).
APA	Z. H. Zhang,S. Y. Wu,M. Q. Kuang,&B. T. Song.(2011).Theoretical studies of the local structures and the g factors for the tetragonal Ti(3+)-V(O) centers in BaTiO(3) bulks and thin films.European Physical Journal-Applied Physics,56(1).
MLA	Z. H. Zhang,et al."Theoretical studies of the local structures and the g factors for the tetragonal Ti(3+)-V(O) centers in BaTiO(3) bulks and thin films".European Physical Journal-Applied Physics 56.1(2011).