| Theoretical investigations of ESR and optical spectra of crystalline KHSO4：Mn^2＋ |
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| 基金项目： | supported by the Natural Science Foundation of the Beifang University of Nationalities (2010Y448);the National Natural Science Foundation of China (50372053) |
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| 摘 要： | Calculations of d-d transitions and the axial zero-field splitting parameter D in crystalline KHSO4:Mn2+ have been undertaken, with consideration of the ninth O2– ligand. Energy level values calculated in a tetragonal field are in good agreement with experimentally observed values. Occasionally degenerate energy levels of 4A1(4Eg(G)) and 4A1(4A1g(G)) were found in the tetragonal crystal field. The calculated value of D is in good agreement with experimental value for KHSO4:Mn2+.
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| 关 键 词： | nine coordinate tetragonal crystal field d-d transition axial zero-field splitting |
| 收稿时间： | 18 July 2007 |
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