| Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4 | |
| Li, Yang1; Kuang, Xiao-Yu1,2; Li, Zhe1; Li, Ying1; Gao, Ming-Liang1 | |
| Corresponding Author | Kuang, Xiao-Yu(scu_kuang@163.com) |
| 2009-09-18 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 484Issue:1-2Pages:472-476 |
| Abstract | A theoretical method for investigating the inter-relation between electronic and the molecular structures of a d(4) ion in a tetragonal ligand-field has been established on the basis of 210 x 210 complete energy matrix within a weak-field-representation. Using the method, the local structure parameters of CdGa2S4:Cr2+ system are determined by the experimental EPR zero-field splitting (ZFS) spectra. Our results show that the local structure around Cr2+ is a compression distortion and the local lattice structure parameters R = 2.46 angstrom and theta = 57.63 degrees are determined. Moreover, the contributions of the spin singlets to ZFS parameters of Cr2+ ions in CdGa2S4 crystals are investigated for the first time. The results indicate that the spin singlets contributions to ZFS parameter D are negligible, but the contributions to ZFS parameters a and F cannot be neglected. (C) 2009 Published by Elsevier B.V. |
| Keyword | Crystal structure and symmetry Crystal and ligand fields EPR |
| Funding Organization | National Natural Science Foundation of China ; Doctoral Education fund of Education Ministry of China |
| DOI | 10.1016/j.jallcom.2009.04.135 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[10774103] ; Doctoral Education fund of Education Ministry of China[20050610011] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000271334900089 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/95854 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Kuang, Xiao-Yu |
| Affiliation | 1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Li, Yang,Kuang, Xiao-Yu,Li, Zhe,et al. Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2009,484(1-2):472-476. |
| APA | Li, Yang,Kuang, Xiao-Yu,Li, Zhe,Li, Ying,&Gao, Ming-Liang.(2009).Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4.JOURNAL OF ALLOYS AND COMPOUNDS,484(1-2),472-476. |
| MLA | Li, Yang,et al."Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4".JOURNAL OF ALLOYS AND COMPOUNDS 484.1-2(2009):472-476. |
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