Studies of the spin-Hamiltonian parameters and defect structures for the trigonal Mo3+ centers in Y3Al5O12 and Lu3Al5O12 crystals

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	Studies of the spin-Hamiltonian parameters and defect structures for the trigonal Mo3+ centers in Y3Al5O12 and Lu3Al5O12 crystals
	W. C. Zheng ; Y. G. Yang ; L. He ; H. G. Liu
刊名	Radiation Effects and Defects in Solids-Incorporating Plasma Science and Plasma Technology
	2012
卷号	167 期号:9 页码:690-695
关键词	defect structure electron paramagnetic resonance crystal and ligand fields Mo3+ garnets superposition model analysis atomic screening constants magnetic-resonance scf functions jahn-teller ions field spectra sites cr3+
ISSN号	1042-0150
中文摘要	The complete diagonalization (of energy matrix) method (CDM) and the perturbation theory method (PTM) are applied to calculate the spin-Hamiltonian (SH) parameters (electron paramagnetic resonance g factors g(//), g(perpendicular to) and zero-field splitting D) of the trigonal Mo3+ centers in Y3Al5O12 and Lu3Al5O12 crystals. Both methods are based on the cluster approach in which the covalence effect due to the admixture between the d orbitals of central d(n) ion and p orbitals of ligands is considered. The g factors calculated by both methods are close to each other and agree with the experimental values. However, the calculated zero-field splittings D from PTM for both crystals are about 84% those from CDM. The reasons that the CDM is preferable to the PTM in the calculations of SH parameters are discussed. The angular distortions of Mo3+ centers in both garnet crystals are predicted.
原文出处	://WOS:000309462900007
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60511]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,Y. G. Yang,L. He,et al. Studies of the spin-Hamiltonian parameters and defect structures for the trigonal Mo3+ centers in Y3Al5O12 and Lu3Al5O12 crystals[J]. Radiation Effects and Defects in Solids-Incorporating Plasma Science and Plasma Technology,2012,167(9):690-695.
APA	W. C. Zheng,Y. G. Yang,L. He,&H. G. Liu.(2012).Studies of the spin-Hamiltonian parameters and defect structures for the trigonal Mo3+ centers in Y3Al5O12 and Lu3Al5O12 crystals.Radiation Effects and Defects in Solids-Incorporating Plasma Science and Plasma Technology,167(9),690-695.
MLA	W. C. Zheng,et al."Studies of the spin-Hamiltonian parameters and defect structures for the trigonal Mo3+ centers in Y3Al5O12 and Lu3Al5O12 crystals".Radiation Effects and Defects in Solids-Incorporating Plasma Science and Plasma Technology 167.9(2012):690-695.