Theoretical investigations of spin Hamilton parameters and Knight shifts for rhombic and tetragonal CuGeO3

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	Theoretical investigations of spin Hamilton parameters and Knight shifts for rhombic and tetragonal CuGeO3
	M. Q. Kuang; S. Y. Wu; X. F. Hu; B. T. Song
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	417 页码:13-16
摘要	The spin Hamiltonian parameters (g factors and hyperfine structure constants) and the Knight shifts for Cu2+ in the spin-Pierels compound CuGeO3 of rhombic and tetragonal phases are theoretically investigated from the high order perturbation formulas of these parameters for a 3d(9) ion under rhombically and tetragonally elongated octahedra in a uniform way. The approximately linear relationships between Knight shifts and g factors are found, i.e., K-i/(g(i)-g(s))=K-j/(g(j)-g(s)) (with i, j=x, y and z; g(s) approximate to 2.0023). The theoretical results show good agreement with the observed values, and the improvements are achieved by adopting the fewer adjustable parameters as compared with the previous treatments. The anisotropies of the g factors and the Knight shifts are attributed to the local rhombic and tetragonal elongations of the Cu2+ sites. The studies in this work would be helpful to establish complete physical scheme for uniform investigations on EPR and NMR spectroscopic behaviours of Cu2+ (or other similar 3d(9) ions) in compounds. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[kuang, min-quan ; wu, shao-yi ; hu, xian-fen ; song, bo-tao] univ elect sci & technol china, sch phys elect, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; kuang, mq (reprint author), univ elect sci & technol china, sch phys elect, chengdu 610054, peoples r china. ; mqkuang@yeah.net
关键词	Electron Paramagnetic Resonance Nuclear Magnetic Resonance Cu2++ Cugeo3 Peierls Compound Cugeo3 Superposition Model Paramagnetic-resonance Electronic-state Cu-63,Cu-65 Nmr Crystal Transition Ions
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71294
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. Q. Kuang,S. Y. Wu,X. F. Hu,et al. Theoretical investigations of spin Hamilton parameters and Knight shifts for rhombic and tetragonal CuGeO3[J]. Physica B-Condensed Matter,2013,417:13-16.
APA	M. Q. Kuang,S. Y. Wu,X. F. Hu,&B. T. Song.(2013).Theoretical investigations of spin Hamilton parameters and Knight shifts for rhombic and tetragonal CuGeO3.Physica B-Condensed Matter,417,13-16.
MLA	M. Q. Kuang,et al."Theoretical investigations of spin Hamilton parameters and Knight shifts for rhombic and tetragonal CuGeO3".Physica B-Condensed Matter 417(2013):13-16.