Theoretical investigations of ESR and optical spectra of crystalline KHSO_4:Mn~(2+)

• 来源期刊: 科学通报(英文版)
• 学科: 物理学
• 年，卷（期）: 2011,（7）
• 页码范围: 691-694
• 页数: 4页
• 分类号: O482.3
• 语种: 中文

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+.