Theoretical study of the local lattice distortion at the trigonal Cr3+ center in BiI3

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	Theoretical study of the local lattice distortion at the trigonal Cr3+ center in BiI3
	S. Y. Wu; X. Y. Gao; H. N. Dong
	2006
发表期刊	Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
ISSN	0932-0784
卷号	61 期号:1-2 页码:78-82
摘要	The local lattice distortion at the trigonal Cr3+ center in BiI3 is theoretically studied by the perturbation formulas of the EPR parameters for a 3d(3) ion in trigonal symmetry, based on the cluster approach. In these formulas the contributions from the s-orbitals of the ligands, which were often ignored, are taken into account. It is found that the local angle beta (between the direction of the impurity-ligand bonding R and the C-3 axis) in the impurity center is smaller than the host angle beta(H) in the pure crystal. The Calculated EPR parameters are improved compared to those in absence of the ligand s-orbital contributions. The local lattice distortion obtained in this work is discussed.
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;shaoyi_wu@163.com
关键词	Electron Paramagnetic Resonance Crystal- And ligAnd-field Theory Cr3++ Bii3 Electron-paramagnetic-resonance Atomic Screening Constants Indirect Band Bottom Secondary-emission Scf Functions Crystals Excitons Ions Recombination Parameters
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WOS记录号	WOS:000236145500012
引用统计	被引频次：3[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/321006/34579
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,X. Y. Gao,H. N. Dong. Theoretical study of the local lattice distortion at the trigonal Cr3+ center in BiI3[J]. Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,2006,61(1-2):78-82.
APA	S. Y. Wu,X. Y. Gao,&H. N. Dong.(2006).Theoretical study of the local lattice distortion at the trigonal Cr3+ center in BiI3.Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,61(1-2),78-82.
MLA	S. Y. Wu,et al."Theoretical study of the local lattice distortion at the trigonal Cr3+ center in BiI3".Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences 61.1-2(2006):78-82.