Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations

Details Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations

2000-10-27

arxiv.org/abs/cond-mat/0010444v1

Phys. Rev. B 63, 45116 (2001)

Physics

Condensed Matter

Materials Science

11 pages, 8 figures, to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.63.045116

We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation, with use of self-consistent electron density profiles. The exchange-correlation energy is then obtained from an exact adiabatic fluctuation-dissipation formula. We also investigate quantum-size effects and the extrapolation of finite-slab calculations to the infinite-width limit.

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