| A ULFC method for d(4)(D-2d) ions and a study of the spin singlets contributions to zero-field splitting of Cr2+ ions in zinc sulfide crystals | |
| Cheng, Lu; Xiao-Yu, Kuang; Kang-Wei, Zhou | |
| Corresponding Author | Xiao-Yu, Kuang(pale@163.com) |
| 2007-11-01 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| ISSN | 1089-5639 |
| Volume | 111Issue:43Pages:11110-11115 |
| Abstract | A simple theoretical method is shown to yield a detailed explanation of numerous EPR parameters for a d(4) configuration ion in tetragonal ligand field. Using the unified ligand-field-coupling (ULFC) scheme, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. On the basis of the theoretical formulas, the 2 10 x 210 complete energy matrices including all the spin states are constructed within a strong field representation. By diagonalizing the complete energy matrices, the local lattice structure and Jahn-Teller energy of Cr2+ ionsin ZnS : Cr2+ system have been investigated. It is found that the theoretical results are in good agreement with the experimental values. Moreover, the contributions of the spin singlets to the zero-field splitting (ZFS) parameters of Cr2+ ions in ZnS crystals are investigated for the first time. The results indicate that the spin singlets contributions to ZFS parameter b(2)(0) is negligible, but the contributions to ZFS parameters b(4)(0) and b(4)(4) cannot be neglected. |
| DOI | 10.1021/jp075519x |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000250556500028 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/89239 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Xiao-Yu, Kuang |
| Affiliation | 1.Sichuan Univ, Inst Atom & Mol Sci, Chengdu 610065, Peoples R China 2.Sichuan Univ, Dept Phys, Chengdu 610065, Peoples R China 3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 4.China Ctr Adv Sci & Technol, World Lab, Beijing 100080, Peoples R China |
| Recommended Citation GB/T 7714 | Cheng, Lu,Xiao-Yu, Kuang,Kang-Wei, Zhou. A ULFC method for d(4)(D-2d) ions and a study of the spin singlets contributions to zero-field splitting of Cr2+ ions in zinc sulfide crystals[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(43):11110-11115. |
| APA | Cheng, Lu,Xiao-Yu, Kuang,&Kang-Wei, Zhou.(2007).A ULFC method for d(4)(D-2d) ions and a study of the spin singlets contributions to zero-field splitting of Cr2+ ions in zinc sulfide crystals.JOURNAL OF PHYSICAL CHEMISTRY A,111(43),11110-11115. |
| MLA | Cheng, Lu,et al."A ULFC method for d(4)(D-2d) ions and a study of the spin singlets contributions to zero-field splitting of Cr2+ ions in zinc sulfide crystals".JOURNAL OF PHYSICAL CHEMISTRY A 111.43(2007):11110-11115. |
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