Electric Field Gradients of Light Impurities in TiO2 Calculated by the Full Potential KKR Green's Function Method |
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| Authors: | M Ogura H Akai |
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| Institution: | (1) Department of Physics, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan;(2) Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan |
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| Abstract: | The electric field gradients (EFGs) of B, N, O and Na in TiO2 were calculated by the full potential Korringa–Kohn–Rostoker (KKR) Greens function method in the framework of the density
functional theory. The agreement with the experiments was much improved from the previous calculations that were based on
the muffin-tin potential model. |
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| Keywords: | electric field gradient full potential KKR impurity TiO2 |
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