FLAPW calculations of the EFG in semimetallic arsenic and antimony under varying pressure |
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Authors: | Hill GJ Haas H Keartland JM Hoch MJR |
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Institution: | (1) Department of Physics and Condensed Matter Physics Research Unit, University of the Witwatersrand, Johannesburg, Wits, 2050, South Africa;(2) Hahn-Meitner-Institut Berlin, Bereich F, D-14109 Berlin, Germany |
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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.
This revised version was published online in August 2006 with corrections to the Cover Date. |
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