K. Sato et al., AB-INITIO CALCULATIONS OF ELECTRIC-FIELD GRADIENTS FOR TRANSITION-METAL IMPURITIES IN TIO2, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 53(6-7), 1998, pp. 396-403
We present ab initio calculations of EFGs at impurities in a TiO2 crys
tal. They are directly calculated from the self consistent charge dist
ribution which is determined by the KKR method within the muffin-tin a
pproximation 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, Nh, Cd, Ta impurities in the TiO2, the experi
mental values were well reproduced. The electronic structure of these
impurities is discussed by analyzing the calculated density of states.