Investigation of the spin Hamiltonian parameters and the local structure of two Ni3+ centers in KTaO3

IMR OpenIR

	Investigation of the spin Hamiltonian parameters and the local structure of two Ni3+ centers in KTaO3
	S. Y. Wu; H. N. Dong; W. H. Wei
	2004
发表期刊	Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
ISSN	0932-0784
卷号	59 期号:4-5 页码:203-208
摘要	The spin Hamiltonian anisotropic g factors g(parallel to) and g(perpendicular to) and the local structures of the Ni3+ centers I and II in K TaO3 are theoretically investigated by using the perturbation formulas of the spin Hamiltonian parameters for 3d(7) ions in tetragonally distorted octahedrons and dodecahedrons. By analyzing the electron paramagnetic resonance data of the studied systems, the centers I and II can be attributed to Ni3+ ions occupying octahedral Ta5+ (associated with a nearest-neighbour oxygen vacancy V-O along the C-4 axis) and the dodecahedral K+ (associated with a nearest-neighbour interstitial oxygen O-I along the C-4 axis) sites, respectively. Based on these studies, it is found that at the center I the impurity Ni3+ is displaced away from V-O by DeltaZ(I) approximate to -0.31(2) Angstrom along the C-4 axis. At the center II a large off-center displacement, DeltaZ(II) approximate to 1. 12(2) Angstrom, towards the O-I along the C-4 axis is obtained, due to Ni3+ -O-I covalent bonding.
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. chongqing univ posts & telecommun, coll elect engn, chongqing 400065, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china, peoples r china;wushaoyi@netease.com
关键词	Electron Paramagnetic Resonance Defect Structures Crystal- And Ligand-field Theory Ni3++ Ktao3 Nominally Pure Ktao3 Atomic Screening Constants Superposition Model Scf Functions Crystals Impurities Resonance Knbo3 Sites Raman
URL	查看原文
WOS记录号	WOS:000221618000003
引用统计	被引频次：12[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/321006/35631
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,H. N. Dong,W. H. Wei. Investigation of the spin Hamiltonian parameters and the local structure of two Ni3+ centers in KTaO3[J]. Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,2004,59(4-5):203-208.
APA	S. Y. Wu,H. N. Dong,&W. H. Wei.(2004).Investigation of the spin Hamiltonian parameters and the local structure of two Ni3+ centers in KTaO3.Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,59(4-5),203-208.
MLA	S. Y. Wu,et al."Investigation of the spin Hamiltonian parameters and the local structure of two Ni3+ centers in KTaO3".Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences 59.4-5(2004):203-208.