Theoretical investigations of the spin Hamiltonian parameters and local structures for the tetragonal V3+ and Ti2+ centers in MgO and CaO

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	Theoretical investigations of the spin Hamiltonian parameters and local structures for the tetragonal V3+ and Ti2+ centers in MgO and CaO
	Z. H. Zhang; S. Y. Wu; M. Q. Kuang; X. F. Hu
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	408 页码:83-87
摘要	The spin Hamiltonian parameters (zero-field splitting D, g factor and hyperfine structure constant) and the local structures for MgO:V3+, CaO:V3+ and CaO:Ti2+ are theoretically investigated from the perturbation formulas of these parameters for 3d(2) ions under tetragonally distorted octahedra. The contributions from the dynamical Jahn-Teller effect, the configuration interactions and the ligand orbital and spin-orbit coupling interactions are quantitatively taken into account based on the cluster approach in a uniform way. The ligand octahedra are found to suffer the relative elongations of about 1.5%, 4.4% and 4.6% for MgO:V3+, CaO:V3+ and CaO:Ti2+, respectively, along the C-4 axis due to the dynamical Jahn-Teller effect. The calculated spin Hamiltonian parameters based on the above local tetragonal elongations show reasonable agreement with the experimental data for all the systems. The results are discussed. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[zhang, zhi-hong ; wu, shao-yi ; kuang, min-quan ; hu, xian-fen] 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. ; zhihongzhang723@gmail.com
关键词	Electron Paramagnetic Resonance Crystal Fields Jahn-teller Effect V3++ Ti2++ Acoustic Paramagnetic-resonance Superposition Model Spectrum Crystal Constants Ions
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71704
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,M. Q. Kuang,et al. Theoretical investigations of the spin Hamiltonian parameters and local structures for the tetragonal V3+ and Ti2+ centers in MgO and CaO[J]. Physica B-Condensed Matter,2013,408:83-87.
APA	Z. H. Zhang,S. Y. Wu,M. Q. Kuang,&X. F. Hu.(2013).Theoretical investigations of the spin Hamiltonian parameters and local structures for the tetragonal V3+ and Ti2+ centers in MgO and CaO.Physica B-Condensed Matter,408,83-87.
MLA	Z. H. Zhang,et al."Theoretical investigations of the spin Hamiltonian parameters and local structures for the tetragonal V3+ and Ti2+ centers in MgO and CaO".Physica B-Condensed Matter 408(2013):83-87.