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Hyperfine Interactions

, Volume 120, Issue 1–8, pp 141–144 | Cite as

FLAPW calculations of the EFG in semimetallic arsenic and antimony under varying pressure

  • G.J. Hill
  • H. Haas
  • J.M. Keartland
  • M.J.R. Hoch
Article
  • 27 Downloads

Abstract

The variation of the electric field gradient (EFG) at nuclear sites with pressure in semimetallic arsenic and antimony has been calculated using the full-potential linearized augmented plane wave (FLAPW) method. The results are compared with NQR data, which are available up to a pressure of 2 GPa. The calculated EFG depends sensitively on the values of the lattice parameters used. A theoretical investigation of the relationship between c/a and the internal parameter z, using FLAPW methods, has been carried out and compared with available X-ray diffraction data for arsenic and antimony. For antimony, the FLAPW calculations give results which are consistent with the experimental pressure variation of both the lattice parameters and the EFG. In the As case, the use of theoretical values of z leads to good agreement with the measured pressure variation of the EFG.

Keywords

Antimony Pressure Variation Electric Field Gradient Localize Spin Density Approximation Nuclear Site 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 1999

Authors and Affiliations

  • G.J. Hill
    • 1
  • H. Haas
    • 2
  • J.M. Keartland
    • 1
  • M.J.R. Hoch
    • 1
  1. 1.Department of Physics and Condensed Matter Physics Research UnitUniversity of the WitwatersrandJohannesburg, WitsSouth Africa
  2. 2.Hahn-Meitner-Institut Berlin, Bereich FBerlinGermany

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