Theoretical investigations of the spin Hamiltonian parameters for LiF:Mn |
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| Authors: | Li-Li Li Shao-Yi Wu Min-Quan Kuang |
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| Institution: | aDepartment of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, PR China;bInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, PR China |
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| Abstract: | The spin Hamiltonian (SH) parameters (g factor, the hyperfine structure constant A as well as the superhyperfine parameters A′ and B′) for LiF:Mn2+ are theoretically investigated from the perturbation formulas of these parameters for a 3d5 ion under ideal octahedra. The related molecular orbital coefficients and the unpaired spin densities of the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively determined from the cluster approach in a uniform way. The calculated SH parameters show good agreement with the experimental data. The results are discussed. |
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| Keywords: | Electron paramagnetic resonance Defect and impurities Mn2+ LiF |
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