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Functional designed to include surface effects in self-consistent density functional theory
Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden.
Sandia National Laboratories, Albuquerque, NM, USA.
2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 8, 085108- p.Article in journal (Refereed) Published
Abstract [en]

We design a density-functional-theory (DFT) exchange-correlation functional that enables an accurate treatment of systems with electronic surfaces. Surface-specific approximations for both exchange and correlation energies are developed. A subsystem functional approach is then used: an interpolation index combines the surface functional with a functional for interior regions. When the local density approximation is used in the interior, the result is a straightforward functional for use in self-consistent DFT. The functional is validated for two metals (Al, Pt) and one semiconductor (Si) by calculations of (i) established bulk properties (lattice constants and bulk moduli) and (ii) a property where surface effects exist (the vacancy formation energy). Good and coherent results indicate that this functional may serve well as a universal first choice for solid-state systems and that yet improved functionals can be constructed by this approach.

Place, publisher, year, edition, pages
American Physical Society , 2005. Vol. 72, no 8, 085108- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86299DOI: 10.1103/PhysRevB.72.085108ISI: 000231564600033OAI: diva2:576389
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2013-01-14

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