Abstract
Abstract We present ab initio calculations of EFGs at impurities in a TiO2 crystal. They are directly calculated from the self consistent charge distribution which is determined by the KKR method within the muffin-tin approximation and based on the local density approximation. Impurities in the crystal are simulated by the super-cell method. Considering the charge state of Sc, Ti, Nb, Cd, Ta impurities in the TiO2 , the experimental values were well reproduced. The electronic structure of these impurities is discussed by analyzing the calculated density of states.
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