Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals

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	Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals
	W. C. Zheng; Y. Mei; L. He
	2010
发表期刊	Philosophical Magazine
ISSN	1478-6435
卷号	90 期号:13 页码:1701-1709
摘要	The EPR g factors, g// and g perpendicular to, of tetragonally elongated and compressed CuIIN6 octahedral clusters (with the ground states \|dx2 - y2 > and \|dz2 >, respectively) in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals were calculated using a two-mechanism model. In the model, the contributions to the g-shifts, gi (= gi - gs, where i = // or perpendicular to; gs approximate to 2.0023 is the free-ion g value), from both the crystal-field (CF) mechanism related to CF excited states and the charge-transfer (CT) mechanism related to CT excited states, which is neglected in the widely-used CF theory, were considered. For the CF mechanism, two theoretical methods, the perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM), were applied. The CF parameters used were calculated from the superposition model, in which the structural data for CuIIN6 clusters in [image omitted] crystals were measured exactly by X-ray diffraction. The calculated g factors for both the tetragonally elongated and compressed CuIIN6 octahedra are in reasonable agreement with the experimental values. For the strongly covalent CuIIN6 clusters in crystals with different ground states, both the PTM and CDM can be applied to calculate the g-shifts, [image omitted], arising from the CF mechanism, but exact and reasonable calculations of g factors should take both CF and CT mechanisms into account.
部门归属	[zheng, w. c.; mei, y.; he, l.] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng, w. c.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [he, l.] zhejiang normal univ, dept phys, jinhua 321004, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwc1@163.com
关键词	Crystal Field Electron Paramagnetic Resonance Octahedral Cluster Charge Transfer Spin-hamiltonian Parameters Atomic Screening Constants Jahn-teller Distortion Temperature-dependence Lead Hexanitrocuprate(Ii) 2-mechanism Model Scf Functions Br Crystals Complexes Bands
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31764
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,Y. Mei,L. He. Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals[J]. Philosophical Magazine,2010,90(13):1701-1709.
APA	W. C. Zheng,Y. Mei,&L. He.(2010).Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals.Philosophical Magazine,90(13),1701-1709.
MLA	W. C. Zheng,et al."Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals".Philosophical Magazine 90.13(2010):1701-1709.