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
刊名	Radiation Effects and Defects in Solids
	2006
卷号	161 期号:10 页码:571-577
关键词	electron paramagnetic resonance crystal and ligand fields V4+ rutile atomic screening constants paramagnetic-resonance scf functions ab-initio tio2 crystals ions
ISSN号	1042-0150
中文摘要	< 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.
原文出处	://WOS:000240218000001
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34329]
专题	金属研究所_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.