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Electric Field Gradients of Light Impurities in TiO2 Calculated by the Full Potential KKR Green’s Function Method

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HFI/NQI 2004

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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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Author information

Authors and Affiliations

  1. Department of Physics, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan

    M. Ogura & H. Akai

  2. Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama, 332-0012, Japan

    M. Ogura

Authors
  1. M. Ogura
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  2. H. Akai
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Corresponding author

Correspondence to M. Ogura .

Editor information

Editors and Affiliations

  1. University of Bonn, Bonn, Germany

    K. Maier  & R. Vianden  & 

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Ogura, M., Akai, H. (2005). Electric Field Gradients of Light Impurities in TiO2 Calculated by the Full Potential KKR Green’s Function Method. In: Maier, K., Vianden, R. (eds) HFI/NQI 2004. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-30924-1_16

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