Abstract
We report on the calculation of electric field gradients (EFGs) of MgF2, MnF2, CoF2, NiF2 and ZnF2. EFGs were calculated by the full potential Korringa-Kohn-Rostoker (KKR) Green’s function method in the framework of the density functional theory. While EFG calculation of these fluorides are rather difficult in the muffin-tin-potential model, due to its sensitivity to the muffin-tin radius, no difficulties arise in the present full potential treatments. EFGs calculated by this method well reproduce experimental data.
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Ogura, M., Akai, H., Minamisono, T. (2005). Electric Field Gradients of Fluorides 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_15
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DOI: https://doi.org/10.1007/3-540-30924-1_15
Publisher Name: Springer, Berlin, Heidelberg
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