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  Converged properties of clean metal surfaces by all-electron first-principles calculations

Da Silva, J. L. F., Stampfl, C., & Scheffler, M. (2006). Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface science, 600(3), 703-715. doi:10.1016/j.susc.2005.12.008.

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 Creators:
Da Silva, Juarez L. F.1, Author           
Stampfl, Catherine1, Author           
Scheffler, Matthias1, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0001) and Al(111), and for the transition metal surfaces, Ti(000 1), Cu(111), Pd(111), and Pt(111). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(111) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange–correlation functional in describing the various surface properties.

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Language(s): eng - English
 Dates: 2006
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
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Title: Surface science
  Abbreviation : Surf. Sci.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 600 (3) Sequence Number: - Start / End Page: 703 - 715 Identifier: Other: 0039-6028
CoNE: https://pure.mpg.de/cone/journals/resource/0039-6028