Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
Abstract
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.
- Publication:
-
Physical Review B
- Pub Date:
- January 2001
- DOI:
- 10.1103/PhysRevB.63.045116
- arXiv:
- arXiv:cond-mat/0010444
- Bibcode:
- 2001PhRvB..63d5116P
- Keywords:
-
- 71.15.Mb;
- 71.45.Gm;
- Density functional theory local density approximation gradient and other corrections;
- Exchange correlation dielectric and magnetic response functions plasmons;
- Condensed Matter - Materials Science
- E-Print:
- 11 pages, 8 figures, to appear in Phys. Rev. B