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Theoretical calculations of the optical band positions and spin-Hamiltonian parameters for Cr ions in Y2Ti2O7 crystal |
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| Authors: | Mei Yang Yang Yu-Guang Zheng Wen-Chen |
| Institution: | 1. School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang Sichuan 621000, PR China;2. Department of Material Science, Sichuan University, Chengdu 610064, PR China;3. International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, PR China;4. Research Center of Laser Fusion, CAEP, Mianyang 621900, PR China |
| Abstract: | The optical band positions and spin-Hamiltonian parameters (g factors gg? and zero-field splitting D) for the trigonal Cr3+ centers in Y2Ti2O7 crystal are calculated from the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model. In the calculations, the contributions to spectral data from both the spin-orbit parameter of central dn ion and that of ligand ion are considered and the crystal field parameters used are estimated from the superposition model. The calculated results are in reasonable agreement with the experimental values. The defect structures of Cr3+ center is suggested. |
| Keywords: | Electron paramagnetic resonance (EPR) Defect structure Crystal- and ligand-field theory Y2Ti2O7 Cr3+ |
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