A functional designed to include surface effects in self-consistent DFT.
Journal Article
·
· Proposed for publication in Physical Review Letters.
OSTI ID:990427
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
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