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'Impurity Induced Lattice Relaxation' in keywords
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2000 (1)
1Author    LeonardoA. Errico, Gabriel Fabricius, Mario RenteríaRequires cookie*
 Title    FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO 2  
 Abstract    We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd im-purity located at cation sites in rutile Ti0 2 . As far as we know, these represent the first ab initio calcu-lations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was suppo-sed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter r\ also compares very well with the ex-perimental value. 
  Reference    Z. Naturforsch. 55a, 267—270 (2000); received August 26 1999 
  Published    2000 
  Keywords    Electric-Field Gradient, FP-LAPW, Impurity-Induced Lattice Relaxation, Electronic Struc-ture, Ti0 2 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0267.pdf 
 Identifier    ZNA-2000-55a-0267 
 Volume    55