Jellium surface energy beyond the localdensity approximation: Selfconsistentfield calculations
Abstract
We report extensive selfconsistent calculations of jellium surface energies by going beyond the localdensity approximation. The densityresponse function of a bounded freeelectron gas is evaluated within the randomphase approximation, with use of selfconsistent electron density profiles. The exchangecorrelation energy is then obtained from an exact adiabatic fluctuationdissipation formula. We also investigate quantumsize effects and the extrapolation of finiteslab calculations to the infinitewidth limit.
 Publication:

Physical Review B
 Pub Date:
 January 2001
 DOI:
 10.1103/PhysRevB.63.045116
 arXiv:
 arXiv:condmat/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
 EPrint:
 11 pages, 8 figures, to appear in Phys. Rev. B