Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO

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	Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO
	S. Y. Wu; H. M. Zhang; Y. X. Hu; X. F. Wang
	2009
发表期刊	Physica Scripta
ISSN	0031-8949
卷号	79 期号:6
摘要	The spin Hamiltonian parameters (the anisotropic g factors, the hyperfine structure constants and the ligand superhyperfine parameters) for the tetragonal Rh(2+) centers in MgO and CaO are theoretically studied from the perturbation formulae of these parameters for a 4d(7) ion in tetragonally elongated octahedra. In these formulae, the related molecular orbital coefficients as well as the ligand unpaired spin densities are determined quantitatively from the cluster approach in a uniform way. The above centers are attributed to Rh(2+) occupying divalent cation sites in MgO (and CaO), associated with a relative elongation of 0.5% ( and 1.4%) along the [001] (or C(4)) axis due to the Jahn-Teller effect. The calculated spin Hamiltonian parameters based on the Jahn-Teller elongations are in good agreement with the observed values. The local structures of the impurity centers are discussed.
部门归属	[wu, shao-yi; zhang, hua-ming; hu, yue-xia; wang, xue-feng] 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	Atomic Screening Constants Electron-paramagnetic-res Jahn-teller Ions Hydrogen-production Magnetic-properties Rh/mgo(001) Interface Superposition Model Scf Functions Complexes Crystals
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32433
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. M. Zhang,Y. X. Hu,et al. Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO[J]. Physica Scripta,2009,79(6).
APA	S. Y. Wu,H. M. Zhang,Y. X. Hu,&X. F. Wang.(2009).Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO.Physica Scripta,79(6).
MLA	S. Y. Wu,et al."Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO".Physica Scripta 79.6(2009).