First Principles Calculation of Elastic Properties of Solid Argon at High Pressures

Details First Principles Calculation of Elastic Properties of Solid Argon at High Pressures First Principles Calculation of Elastic Properties of Solid Argon at High Pressures

2001-09-13

arxiv.org/abs/cond-mat/0109241v1

Phys. Rev. B 65, 012103 (2002).

Physics

Condensed Matter

Materials Science

4 pages, 5 figures, submitted to PRB

Scientific paper

10.1103/PhysRevB.65.012103

The 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.

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