Investigations of the spin Hamiltonian parameters for the cubic Mn(2+) centers in ZnX (X = S, Se, Te) and CdTe

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	Investigations of the spin Hamiltonian parameters for the cubic Mn(2+) centers in ZnX (X = S, Se, Te) and CdTe
	X. F. Wang; S. Y. Wu; L. L. Li; S. X. Zhang
	2010
发表期刊	Canadian Journal of Physics
ISSN	0008-4204
卷号	88 期号:5 页码:301-306
摘要	The spin Hamiltonian parameters (g factors and the hyperfine structure constants) for the cubic Mn(2+) centers in ZnX (X = S, Se, Te) and CdTe are investigated theoretically using the perturbation formulas of these parameters for a tetrahedral 3d(5) cluster containing both the crystal-field and charge-transfer contributions. The relevant molecular orbital coefficients are uniformly determined from the cluster approach, and the calculated spin Hamiltonian parameters are in good agreement with the observed values. The g-shifts of the g factors related to the pure spin value g(s) (approximate to 2.0023) arising from the charge transfer contributions are opposite (positive) in sign and much larger in magnitude than those from the crystal field contributions. On the other hand, the contributions from the charge-transfer mechanism to the hyperfine structure constants are the same in sign and about 20%-30% in magnitude of those from the crystal-field mechanism. The importance of the charge transfer contributions increases significantly with the increase of the covalency and the spin-orbit coupling coefficient of the ligand, i.e., S(2-) < Se(2-) < Te(2-).
部门归属	[wang, xue-feng; wu, shao-yi; li, li-li; zhang, shan-xiang] 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	Ii-vi Compounds Atomic Screening Constants Paramagnetic Resonance Scf Functions Semiconductors Znse Impurities Crystals Spectra Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31523
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. F. Wang,S. Y. Wu,L. L. Li,et al. Investigations of the spin Hamiltonian parameters for the cubic Mn(2+) centers in ZnX (X = S, Se, Te) and CdTe[J]. Canadian Journal of Physics,2010,88(5):301-306.
APA	X. F. Wang,S. Y. Wu,L. L. Li,&S. X. Zhang.(2010).Investigations of the spin Hamiltonian parameters for the cubic Mn(2+) centers in ZnX (X = S, Se, Te) and CdTe.Canadian Journal of Physics,88(5),301-306.
MLA	X. F. Wang,et al."Investigations of the spin Hamiltonian parameters for the cubic Mn(2+) centers in ZnX (X = S, Se, Te) and CdTe".Canadian Journal of Physics 88.5(2010):301-306.