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1992 (1)
1Author    Karlheinz Schwarz, Peter BlahaRequires cookie*
 Title    Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution  
 Abstract    A first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demon-strated for insulators (Cu20), metals (hcp-Zn), supercondutors (YBa2Cu3Ö7) and molecular crystals (Cl2, Br2, I2). 
  Reference    Z. Naturforsch. 47a, 197—202 (1992); received August 3 1991 
  Published    1992 
  Keywords    Band-structure calculation, Electric field gradient, Nuclear quadrupole interaction, Molecular crystals, High-Tc superconductors 
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 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0197.pdf 
 Identifier    ZNA-1992-47a-0197 
 Volume    47