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Functional designed...
Functional designed to include surface effects in self-consistent density functional theory
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- Armiento, Rickard (författare)
- KTH,Fysik,Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden
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- Mattsson, A. E. (författare)
- Computational Materials and Molecular Biology MS 1110, Sandia National Laboratories, Albuquerque
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(creator_code:org_t)
- American Physical Society, 2005
- 2005
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 72:8, s. 085108-
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Abstract
Ämnesord
Stäng
- 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
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