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1Author    K. Sato, H. Akai, T. MinamisonoRequires cookie*
 Title    Ab initio Calculations of Electric Field Gradients for Transition Metal Impurities in TiO z  
 Abstract    We present ab initio calculations of EFGs at impurities in a Ti0 2 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 Ti0 2 , the experimental values were well reproduced. The electronic structure of these impurities is discussed by analyzing the calculated density of states. 
  Reference    Z. Naturforsch. 53a, 396—403 (1998); received October 31 1997 
  Published    1998 
  Keywords    Ti0 2, Electric Field Gradient, Transition Metal Impurity, Band-Structure, Charge State 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0396.pdf 
 Identifier    ZNA-1998-53a-0396 
 Volume    53