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
	2011
发表期刊	Journal of Vacuum Science & Technology A
ISSN	0734-2101
卷号	29 期号:3
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]
部门归属	[zhang, zhi-hong; zhang, hua-ming] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] 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;zhi_hongzhang@yahoo.cn
关键词	Spin-hamiltonian Parameters Atomic Screening Constants Doped Zno Films Local-structure Scf Functions Cr3++ Ions Crystals Semiconductors Pressure Spectra
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30944
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,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).