Electronic structure and spectrum of Cr3+ in LiCaAlF6 |
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Authors: | Yang Jinlong Wang Kelin L F Donà dalle Rose F Toigo |
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Institution: | (1) Center for Fundamental Physics, University of Science and Technology of China, Hefei, 230026 Anhui, People's Republic of China;(2) Dipartimento di Fisica and Centro Interuniversitario Struttura della Materia, Università degli Studi di Padova, Via Marzolo 8, I-35131 Padova, Italy |
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Abstract: | The electronic structure and spectrum of Cr3+ in LiCaAlF6 are investigated by using the discrete variatitional-local density functional (DV-LDF) method with embedded cluster model. The clusters (CrF6)3– withC
3,D
3d
andO
h
point group symmetries embedded in the crystal are treated. The one-electron energy levels, densities of states, orbital populations, spin polarization splittings and energies of some terms are calculated. The results show that the relaxation of F– ions around the Cr3+ impurity is inevitable, and that theD
3d
andO
h
(CrF6)3– clusters, with an extended bond-lengthR(Cr–F) chosen to be equal to 1.88 Å can represent this relaxation in a much better way. All the ligand-field transition energies, which are obtained from the transition-state energy and the Griffith parameters, as yielded by a restricted one-electron DV-LDF calculation, compare well with the experimental ones. |
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Keywords: | |
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