Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4

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	Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4
	C. J. Fu; S. Y. Wu; L. H. Wei; Z. H. Zhang; Y. X. Hu
	2008
发表期刊	Physica Status Solidi B-Basic Solid State Physics
ISSN	0370-1972
卷号	245 期号:6 页码:1191-1195
摘要	The spin Hamiltonian parameters (g-factors and the hyperfine structure constants) and the local structure tor the orthorhombic V4+ in CaYAlO4 are theoretically studied from the perturbation formulas of these parameters for a 3d(1) ion in ortho-rhombically distorted octahedra. Based on the present studies, this center is explicitly assigned to V4+ occupying the Al3+ site, associated with one next-nearest-neighbor Mg2+ replacing the host Al3+ (i.e. Mg-Al) in the ab-plane due to the charge compensation. Since the effective charge of the compensator is negative ( e), the ligand O2- intervening in the impurity V4+ and the Mg-Al would undergo a small displacement (approximate to 0.08 angstrom) towards the central ion because of the electrostatic repulsion. The local structure of this center can be described as elongation of the oxygen octahedron along the c-axis and the slight orthorhombic distortion in the perpendicular direction. The theoretical spin Hamiltonian parameters and the optical transitious based on the above local structure show reasonable agreement with the experimental data.
部门归属	[fu, chuan-ji; wu, shao-yi; wei, li-hua; zhang, zhi-hong; hu, yue-xia] 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.;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 Atomic Screening Constants Optical-spectra Scf Functions Crystals Ions Impurities Srlaalo4 Glasses Site
URL	查看原文
WOS记录号	WOS:000256787000031
引用统计	被引频次：9[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/321006/32757
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. J. Fu,S. Y. Wu,L. H. Wei,et al. Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4[J]. Physica Status Solidi B-Basic Solid State Physics,2008,245(6):1191-1195.
APA	C. J. Fu,S. Y. Wu,L. H. Wei,Z. H. Zhang,&Y. X. Hu.(2008).Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4.Physica Status Solidi B-Basic Solid State Physics,245(6),1191-1195.
MLA	C. J. Fu,et al."Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4".Physica Status Solidi B-Basic Solid State Physics 245.6(2008):1191-1195.