Theoretical investigations of the impurity axial displacement for ZnO:V(3+)

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	Theoretical investigations of the impurity axial displacement for ZnO:V(3+)
	Z. H. Zhang ; S. Y. Wu ; H. M. Zhang
刊名	Journal of Vacuum Science & Technology A
	2011
卷号	29 期号:3
关键词	spin-hamiltonian parameters atomic screening constants doped zno films local-structure scf functions cr3+ ions crystals semiconductors pressure spectra
ISSN号	0734-2101
中文摘要	The local structure of the V(3+) center in ZnO crystal is theoretically investigated using the perturbation formulas of the spin Hamiltonian parameters for a 3d(2) ion in trigonally distorted tetrahedra. From the studies, the impurity V(3+) is found not to occupy the ideal Zn(2+) site in ZnO but to suffer an outward displacement of about 0.08 angstrom away from the oxygen triangle along the C(3) axis. The calculated spin Hamiltonian parameters based on the above impurity displacement show good agreement with the experimental data. The outward displacement of the impurity V(3+) in ZnO can be attributed to the local tension due to the size and charge mismatching substitution of the host Zn(2+) by the larger and higher charged V(3+). The studies of this work would be helpful to the investigations of the structure properties of ZnO (or other similar II-VI semiconductors) doped with transition-metal ions. (C) 2011 American Vacuum Society. [DOI: 10.1116/1.3573978]
原文出处	://WOS:000289689000041
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/30944]
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	Z. H. Zhang,S. Y. Wu,H. M. Zhang. Theoretical investigations of the impurity axial displacement for ZnO:V(3+)[J]. Journal of Vacuum Science & Technology A,2011,29(3).
APA	Z. H. Zhang,S. Y. Wu,&H. M. Zhang.(2011).Theoretical investigations of the impurity axial displacement for ZnO:V(3+).Journal of Vacuum Science & Technology A,29(3).
MLA	Z. H. Zhang,et al."Theoretical investigations of the impurity axial displacement for ZnO:V(3+)".Journal of Vacuum Science & Technology A 29.3(2011).