Theoretical studies of spin Hamiltonian parameters for the tetragonally elongated Cu^2 + centers in ARbB₄O₇ (A = Li, Na, K) glasses

详细信息    查看全文

• 作者：Hua-Ming Zhang ; ^{huamingzhang66@gmail.com} ; Xiong Wan
• 关键词：Spin Hamiltonian parameters ; Cu2  ; + ; ARbB4O7 (A = Li ; Na ; K) ; Defect structures
• 刊名：Journal of Non-Crystalline Solids
• 出版年：2013
• 出版时间：1 February, 2013
• 年：2013
• 卷：361
• 期：Complete
• 页码：43-46
• 全文大小：238 K

文摘

The spin Hamiltonian parameters (g factors g_||, g_¡Í and the hyperfine structure constants A_||, A_¡Í) for the Cu^2 + centers in ARbB₄O₇ (A = Li, Na, K) glasses were theoretically studied based on the high-order perturbation formulas of these parameters for a 3d⁹ ion in a tetragonally elongated octahedron. In these formulas, the contributions to the g factors from the tetragonal distortion, characterized by the tetragonal field parameters D_s and D_t are taken into account by considering the relative axial elongation of the ligand octahedron around the Cu^2 + due to the Jahn-Teller effect. Based on the calculations, the ligand octahedra around Cu^2 + are suggested to suffer about 6.8 % , 8.9 % and 12.3 % relative elongation along C₄ axis for LiRbB₄O₇, NaRbB₄O₇, and KRbB₄O₇ glasses, respectively, and a negative sign for A_|| and A_¡Í for these Cu^2 + centers was suggested in the discussion.