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29 March 2024
 
  » arxiv » cond-mat/0109241

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First Principles Calculation of Elastic Properties of Solid Argon at High Pressures
Toshiaki Iitaka ; Toshikazu Ebisuzaki ;
Date 13 Sep 2001
Journal Phys. Rev. B 65, 012103 (2002).
Subject Materials Science | cond-mat.mtrl-sci
AbstractThe density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation (GGA). The result is in good agreement with the experimental result recently obtained with the Brillouin spectroscopy by Shimizu et al. [Phys. Rev. Lett. 86, 4568 (2001)]. The Cauchy condition was found to be strongly violated as in the experimental result, indicating large contribution from non-central many-body force. The present result has made it clear that the standard density functional method with periodic boundary conditions can be successfully applied for calculating elastic properties of rare gas solids at high pressures in contrast to those at low pressures where dispersion forces are important.
Source arXiv, cond-mat/0109241
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