Theoretical studies on the EPR parameters of the interstitial V4+ in rutile

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	Theoretical studies on the EPR parameters of the interstitial V4+ in rutile
	J. Z. Lin; S. Y. Wu; Q. Fu; H. M. Zhang
	2006
发表期刊	Radiation Effects and Defects in Solids
ISSN	1042-0150
卷号	161 期号:10 页码:571-577
摘要	< p > The electron paramagnetic resonance (EPR) parameters g(i)-factors (i = x, y, z) and the hyperfine structure constants A(i) for the interstitial V4+ in rutile are theoretically studied from the perturbation formulas of these parameters for a 3d(1) ion in rhombically distorted octahedra. On the basis of the studies, the local axial distortion angle Delta alpha' in the impurity center is found to be about 2 degrees smaller than the host value, characterized as stretching and contraction of the parallel and perpendicular bonding lengths by about 0.28 and 0.14 angstrom,respectively. This results in the less compressed ligand octahedron because of the Jahn-Teller effect and space effect arising from occupation of the impurity V4+ at the interstitial site. The theoretical EPR parameters based on the above local structural parameters of this work are in better agreement with the experimental data than those of the previous studies in the absence of the local angular distortion and the ligand orbital contributions. The two experimental optical absorption bands are also reasonably analyzed.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;shaoyi_wu@163.com
关键词	Electron Paramagnetic Resonance Crystal And ligAnd Fields V4++ Rutile Atomic Screening Constants Paramagnetic-resonance Scf Functions Ab-initio Tio2 Crystals Ions
URL	查看原文
WOS记录号	WOS:000240218000001
引用统计	被引频次：11[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/321006/34329
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Z. Lin,S. Y. Wu,Q. Fu,et al. Theoretical studies on the EPR parameters of the interstitial V4+ in rutile[J]. Radiation Effects and Defects in Solids,2006,161(10):571-577.
APA	J. Z. Lin,S. Y. Wu,Q. Fu,&H. M. Zhang.(2006).Theoretical studies on the EPR parameters of the interstitial V4+ in rutile.Radiation Effects and Defects in Solids,161(10),571-577.
MLA	J. Z. Lin,et al."Theoretical studies on the EPR parameters of the interstitial V4+ in rutile".Radiation Effects and Defects in Solids 161.10(2006):571-577.