Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni(2+)-doped Perovskite Fluorides

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	Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni(2+)-doped Perovskite Fluorides
	X. M. Cao; X. Y. Kuang; C. G. Li; R. P. Chai
	2011
发表期刊	Chinese Journal of Chemical Physics
ISSN	1674-0068
卷号	24 期号:2 页码:167-172
摘要	By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of (NiF(6))(4-) clusters in AMF(3) (A=K, Rb; M=Zn, Cd, Ca) and K(2)ZnF(4) series are studied using the complete energy matrix based on the double spin-orbit coupling parameter model for configuration ions in a tetragonal ligand field. The results indicate that the contribution of ligand to spin-orbit coupling interaction should be considered for our studied systems. Moreover, the relationships between D and the spin-obit coupling coefficients as well as the average parameter and the divergent parameter are discussed.
部门归属	[cao, xi-min; kuang, xiao-yu; li, cheng-gang; chai, rui-peng] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china, peoples r china;scu_kxy@163.com
关键词	Complete Energy Matrix Double Spin-orbit Coupling Parameter Model Local Structure Distortion Electron-paramagnetic-resonance Atomic Screening Constants Scf Functions Ligand-field Ni-2++ Ions Kznf3 Rbcdf3 Ni2 Crystals Clusters
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30244
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. M. Cao,X. Y. Kuang,C. G. Li,et al. Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni(2+)-doped Perovskite Fluorides[J]. Chinese Journal of Chemical Physics,2011,24(2):167-172.
APA	X. M. Cao,X. Y. Kuang,C. G. Li,&R. P. Chai.(2011).Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni(2+)-doped Perovskite Fluorides.Chinese Journal of Chemical Physics,24(2),167-172.
MLA	X. M. Cao,et al."Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni(2+)-doped Perovskite Fluorides".Chinese Journal of Chemical Physics 24.2(2011):167-172.

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