Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe3+ ions in MgTiO3 : Fe3+ system

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	Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe3+ ions in MgTiO3 : Fe3+ system
	H. Wang; X. Y. Kuang; X. F. Huang; D. Die; X. Yang
	2005
发表期刊	European Physical Journal B
ISSN	1434-6028
卷号	48 期号:4 页码:483-488
摘要	The anisotropy spin-orbit coupling matrices for a d(5) configuration ion in a trigonal ligand-field have been established. On basis of the anisotropy spin-orbit coupling matrices, the ground state zero-field splitting of the Fe3+ ions in ilmenite-structure MgTiO3:Fe3+ system has been studied. The calculated results show that the anisotropy of Fe3+ ions in the diamagnetic ilmenite MgTiO3 is important and the EPR parameters depend sensitively on the anisotropy divergent parameter. Moreover, the effect of the anisotropy divergent parameter on the second-order parameter D is obviously larger than that on the fourth-order parameter (a-F). Based on this point, the local lattice structure of Fe3+ ion in MgTiO3:Fe3+ system is determined by diagonalizing the complete energy matrices for a d(5) configuration ion in a trigonal ligand-field and considering the second-order as well as the fourth-order EPR parameters D and (a-F) simultaneously. Our results are consistent with the experimental proposal that Fe3+ ions may locate at both the Mg2+ and Ti4+ Sites.
部门归属	sichuan univ, inst atom & mol phys, dept phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china. xihua univ, inst appl phys, chengdu 610039, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, dept phys, chengdu 610065, peoples r china;scu_kxy@163.com
关键词	3d(5) Ions Crystal Field Displacement Parameters Spectra Sites Esr Epr
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WOS记录号	WOS:000235684200009
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35069
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Wang,X. Y. Kuang,X. F. Huang,et al. Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe3+ ions in MgTiO3 : Fe3+ system[J]. European Physical Journal B,2005,48(4):483-488.
APA	H. Wang,X. Y. Kuang,X. F. Huang,D. Die,&X. Yang.(2005).Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe3+ ions in MgTiO3 : Fe3+ system.European Physical Journal B,48(4),483-488.
MLA	H. Wang,et al."Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe3+ ions in MgTiO3 : Fe3+ system".European Physical Journal B 48.4(2005):483-488.