NDLI: Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces

Content Provider	Semantic Scholar
Author	Baud, Stéphanie Ramseyer, Christophe
Copyright Year	2004
Abstract	We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and thespd tight-binding (TB) model to the calculations of the surface energies ES hkld and relaxations of the three low-index[(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratiosESs110d /ESs111d andESs100d /ESs111d are very close. The calculation of surface energy of reconstructeds132d 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
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://juser.fz-juelich.de/record/43930/files/61966.pdf
Language	English
Access Restriction	Open
Subject Keyword	Ab initio quantum chemistry methods Anisotropy Electronic structure Energy, Physics Platinum Terabyte Tight binding density
Content Type	Text
Resource Type	Article

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