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
	2012
发表期刊	Radiation Effects and Defects in Solids-Incorporating Plasma Science and Plasma Technology
ISSN	1042-0150
卷号	167 期号:9 页码:690-695
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.
部门归属	[zheng wen-chen; yang yu-guang; liu hong-gang] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [he lv] 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	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++
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60511
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. 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.