Defect model and spin-Hamiltonian parameters for the tetragonal Mo5+ and W5+ centers in Cs2ZrCI6 and Cs2HfCI6 crystals

doi:10.1080/14786430903002392

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	Defect model and spin-Hamiltonian parameters for the tetragonal Mo5+ and W5+ centers in Cs2ZrCI6 and Cs2HfCI6 crystals
	Zheng, W. C.2,3; Mei, Y.2; Yang, W. Q.1,2
刊名	PHILOSOPHICAL MAGAZINE
	2009
卷号	89 期号:20 页码:1621-1628
关键词	Mo5+ W5+ crystal field defect structures electron paramagnetic resonance inorganic materials spectroscopy
ISSN号	1478-6435
DOI	10.1080/14786430903002392
通讯作者	Zheng, W. C.(zhengwc1@163.com)
英文摘要	The spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) of tetragonal MIC16- (M-I = Mo, W) centers in cubic Cs2MCl6 (M = Zr, Hf): M-I(5+) crystals are calculated from high-order perturbation formulas based on a two-mechanism model. These contain the contributions to SH parameters from both the crystal-field (CF) mechanism concerning the CF excited states and the charge-transfer (CT) mechanism concerning the CT excited states. In the calculations, two possible defect models are suggested for the tetragonal MIC16- centers. In model I, one Cl- ion shifts towards the M-I(5+) impurity by Delta Z(I) along the C-4 axis due to electrostatic repulsion between the Cl- ion and a neighboring charge compensator, monovalent anion, at the interstitial site. In model II, two Cl- ions are displaced towards M-I(5+) by Delta Z(II) along the C-4 axis due to the Jahn-Teller effect. The calculated results show that, to obtain a good fit between calculated and experimental SH parameters, the required displacement Delta Z(I) (which is about twice the displacement Delta Z(II)) is too large to be regarded as reasonable. Thus, model II seems more likely. The contributions of the CT mechanism to SH parameters are important and, for high valence state d(n) ions in crystals, the exact calculations of the SH parameters should take both CF and CT mechanisms (the latter is omitted in the widely used CF theory) into account.
WOS研究方向	Materials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics
语种	英语
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000268606200004
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/99414]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zheng, W. C.
作者单位	1.Chengdu Univ Informat Technol, Dept Opt & Elect, Chengdu 610225, Peoples R China 2.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zheng, W. C.,Mei, Y.,Yang, W. Q.. Defect model and spin-Hamiltonian parameters for the tetragonal Mo5+ and W5+ centers in Cs2ZrCI6 and Cs2HfCI6 crystals[J]. PHILOSOPHICAL MAGAZINE,2009,89(20):1621-1628.
APA	Zheng, W. C.,Mei, Y.,&Yang, W. Q..(2009).Defect model and spin-Hamiltonian parameters for the tetragonal Mo5+ and W5+ centers in Cs2ZrCI6 and Cs2HfCI6 crystals.PHILOSOPHICAL MAGAZINE,89(20),1621-1628.
MLA	Zheng, W. C.,et al."Defect model and spin-Hamiltonian parameters for the tetragonal Mo5+ and W5+ centers in Cs2ZrCI6 and Cs2HfCI6 crystals".PHILOSOPHICAL MAGAZINE 89.20(2009):1621-1628.