Theoretical studies of the local structures and spin Hamiltonian parameters for Cu2+ in alkaline earth alumino borate glasses

The local structures and spin Hamiltonian parameters are theoretically studied for Cu 2 + in alkaline earth alumino borate (XAB, X = Mg, Ca and Sr) glasses by using the perturbation calculations for tetragonally elongated octahedral 3d9 groups. The [ CuO 6 ] 1 0 − groups are subject to the large rel...

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Published inModern physics letters. B, Condensed matter physics, statistical physics, applied physics Vol. 32; no. 2; p. 1750331
Main Authors Guo, Jia-Xing, Wu, Shao-Yi, Kuang, Min-Quan, Peng, Li, Wu, Li-Na
Format Journal Article
LanguageEnglish
Published Singapore World Scientific Publishing Company 20.01.2018
World Scientific Publishing Co. Pte., Ltd
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ISSN0217-9849
1793-6640
DOI10.1142/S0217984917503316

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Summary:The local structures and spin Hamiltonian parameters are theoretically studied for Cu 2 + in alkaline earth alumino borate (XAB, X = Mg, Ca and Sr) glasses by using the perturbation calculations for tetragonally elongated octahedral 3d9 groups. The [ CuO 6 ] 1 0 − groups are subject to the large relative tetragonal elongation ratios of 15.4%, 13.4% and 13.0% for MgAB, CaAB and SrAB glasses, respectively, arising from the Jahn–Teller effect. The decreasing cubic field parameter Dq, orbital reduction factor k and relative elongation ratio with the increase of the radius of alkaline earth ion X from Mg to Ca or Sr are analyzed for the studied systems in a uniform way.
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ISSN:0217-9849
1793-6640
DOI:10.1142/S0217984917503316