| Defect model and spin-Hamiltonian parameters for the tetragonal Mo5+ and W5+ centers in Cs2ZrCI6 and Cs2HfCI6 crystals | |
| Zheng, W. C.1,3; Mei, Y.1; Yang, W. Q.1,2 | |
| Corresponding Author | Zheng, W. C.(zhengwc1@163.com) |
| 2009 | |
| Source Publication | PHILOSOPHICAL MAGAZINE
 |
| ISSN | 1478-6435 |
| Volume | 89Issue:20Pages:1621-1628 |
| Abstract | 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. |
| Keyword | Mo5+ W5+ crystal field defect structures electron paramagnetic resonance inorganic materials spectroscopy |
| DOI | 10.1080/14786430903002392 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:000268606200004 |
| Publisher | TAYLOR & FRANCIS LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/99415 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zheng, W. C. |
| Affiliation | 1.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China 2.Chengdu Univ Informat Technol, Dept Opt & Elect, Chengdu 610225, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| Recommended Citation 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. |
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