A functional designed to include surface effects in self-consistent DFT.

Journal Article · 01 February 2005 · Proposed for publication in Physical Review Letters.

OSTI ID:990427

Armiento, Rickard Roberto; Mattsson, Ann Elisabet

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.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 990427
• Report Number(s): SAND2005-0813J
• Journal Information: Proposed for publication in Physical Review Letters., Journal Name: Proposed for publication in Physical Review Letters.
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
DENSITY FUNCTIONAL METHOD
DESIGN
FUNCTIONALS
INTERPOLATION