Functional designed to include surface effects in self-consistent density functional theory

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Physics

Fysik

TECHNOLOGY

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)