Journal Article

PreJuSER-43930

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces

Baud, S. ; Ramseyer, C. ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ* ; Barreteau, B. R. ; Desjonquères, M. C. ; Spanjaard, D. ; Bernstein, N.

2004
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1404  doi:10.1103/PhysRevB.70.235423

Abstract: We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the spd tight-binding (TB) model to the calculations of the surface energies E-S(hkl) and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratios E-S(110)/E-S(111) and E-S(100)/E-S(111) are very close. The calculation of surface energy of reconstructed (1x2) Pt(110) confirms that this face undergoes a missing-row reconstruction and the corresponding structural parameters agree well with experiment. The local densities of states (LDOS) calculated by each of the methods on the flat surfaces are almost the same. We have also investigated the 6(111)x((1) over bar 11) vicinal surface and found a similar agreement for the LDOS.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2004
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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