کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1809953 | 1525225 | 2013 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2 Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2](/preview/png/1809953.png)
چکیده انگلیسی
The local structure and spin Hamiltonian parameters (zero-field splitting and g factors) for Ti2+ in MgCl2 are theoretically studied using the perturbation formulas of these parameters for a 3d2 ion under trigonally distorted octahedra. The contributions from the dynamical Jahn-Teller effect, the configuration interactions and the ligand orbital and spin-orbit coupling interactions are quantitatively involved based on the cluster approach in a uniform way. The chlorine polyhedron around the impurity Ti2+ is found to transform from a slightly compressed octahedron in pure MgCl2 to a slightly elongated one, characterized by the local angular decrease of 0.3° related to the host bond angle 54.78° due to the Jahn-Teller effect. The calculated spin Hamiltonian parameters based on the above trigonal elongation show good agreement with the experimental data. The results are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 421, 15 July 2013, Pages 69-72
Journal: Physica B: Condensed Matter - Volume 421, 15 July 2013, Pages 69-72
نویسندگان
Zhi-Hong Zhang, Shao-Yi Wu, Xian-Fen Hu, Min-Quan Kuang,