Theoretical investigations of the EPR parameters and local structure for Cu2+in BeO

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	Theoretical investigations of the EPR parameters and local structure for Cu2+in BeO
	H. M. Zhang; S. Y. Wu; X. F. Wang; Y. X. Hu; L. L. Li
	2009
发表期刊	Radiation Effects and Defects in Solids
ISSN	1042-0150
卷号	164 期号:2 页码:118-124
摘要	The electron paramagnetic resonance (EPR) parameters (the anisotropic g factors, the hyperfine structure parameters and the quadrupole coupling constant Q) and local structure for Cu2+ in BeO are theoretically investigated from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are included in the basis of the cluster approach, in view of the strong covalency of the [CuO4]6- cluster. From the calculations, the impurity Cu2+ is suggested not to occupy exactly the ideal Be2+ site but to suffer a slight inward displacement (0.024) toward the ligand triangle along the C3 axis. The theoretical EPR parameters show good agreement with the experimental data.
部门归属	[zhang, hua-ming; wu, shao-yi; wang, xue-feng; hu, yue-xia; li, li-li] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, 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 Defect Structures Crystal Fields And Spin Hamiltonians Cu2++ Beo Electron-paramagnetic-resonance Atomic Screening Constants Beryllium-oxide 3d Impurities Scf Functions Crystals Luminescence Excitation Semiconductors Spectra
URL	查看原文
WOS记录号	WOS:000263573800006
引用统计	被引频次：4[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/321006/32543
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Zhang,S. Y. Wu,X. F. Wang,et al. Theoretical investigations of the EPR parameters and local structure for Cu2+in BeO[J]. Radiation Effects and Defects in Solids,2009,164(2):118-124.
APA	H. M. Zhang,S. Y. Wu,X. F. Wang,Y. X. Hu,&L. L. Li.(2009).Theoretical investigations of the EPR parameters and local structure for Cu2+in BeO.Radiation Effects and Defects in Solids,164(2),118-124.
MLA	H. M. Zhang,et al."Theoretical investigations of the EPR parameters and local structure for Cu2+in BeO".Radiation Effects and Defects in Solids 164.2(2009):118-124.