Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations

J. Zabloudil, R. Hammerling, L. Szunyogh, P. Weinberger

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The full-charge-density screened Korringa-Kohn-Rostoker method is described and applied to calculate bulk and surface energies of transition metals. It is demonstrated that due to a truncated angular momentum expansion of the shape functions, the otherwise ultimate freedom of adding a constant to the potential in all space leads, in particular close to the cell boundaries, to potentials of fairly different shapes. Thus a dependence on this constant potential shift emerges for the calculated bulk total energies, equilibrium volumes, and bulk moduli, as well as for the surface energies and the work functions. A reasonable choice for the constant shift seems to set the bulk potential at the muffin-tin radius to zero. By making this choice the calculations give results that are in very good agreement to those calculated by other full-charge-density or full-potential methods.

Original languageEnglish
Article number115410
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number11
DOIs
Publication statusPublished - 2006

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Charge density
Interfacial energy
surface properties
Surface properties
Metals
Tin
Angular momentum
metals
Transition metals
Elastic moduli
surface energy
shape functions
shift
bulk modulus
tin
angular momentum
transition metals
radii
expansion
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations. / Zabloudil, J.; Hammerling, R.; Szunyogh, L.; Weinberger, P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 73, No. 11, 115410, 2006.

Research output: Contribution to journalArticle

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