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2000 (1)
1998 (2)
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 
2Author    K. Sato, S. Takeda, S. Fukuda, T. Minamisono, M. Tanigaki, T. Miyake, Y. Maruyama, K. Matsuta, M. Fukuda, Y. NojiriRequires cookie*
 Title    FT-NMR Detection of 45 Sc, 49 Ti and 93 Nb in Ti0 2 Single Crystal  
 Abstract    In order to determine the electric quadrupole moment of the short-lived Remitter 41 Sc from the quad-rupole coupling constant in Ti0 2 , we measured the field gradient by detecting the Fourier-Transformed-NMR of stable isotope 45 Sc doped in TiO->. Also, in order to study the electronic structure of impurities systematically, EFGs were measured for * 5 Sc, 49 Ti and 93 Nb in a Ti0 2 single crystal. 
  Reference    Z. Naturforsch. 53a, 549—551 (1998); received December 31 1997 
  Published    1998 
  Keywords    Ti0 2, 41 Sc, Quadrupole Moment, Transition Metal Impurity, Electric Field Gradient 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0549.pdf 
 Identifier    ZNA-1998-53a-0549 
 Volume    53 
3Author    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