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Functional designed to include surface effects in self-consistent density functional theory R. Armiento1,
 

Summary: Functional designed to include surface effects in self-consistent density functional theory
R. Armiento1,
* and A. E. Mattsson2,
1Department of Physics, Royal Institute of Technology, AlbaNova University Center, SE-106 91 Stockholm, Sweden
2Computational Materials and Molecular Biology MS 1110, Sandia National Laboratories, Albuquerque,
New Mexico 87185-1110, USA
Received 25 May 2005; published 4 August 2005
We design a density-functional-theory DFT exchange-correlation functional that enables an accurate treat-
ment 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.
DOI: 10.1103/PhysRevB.72.085108 PACS number s : 71.15.Mb, 31.15.Ew
I. INTRODUCTION
Kohn-Sham KS density functional theory1
DFT is a

  

Source: Armiento, Rickard - Department of Physics, Royal Institute of Technology (KTH)

 

Collections: Materials Science; Physics