Segregation at the PdAg(111) surface

Electronic structure calculations

M. Ropo, K. Kokko, L. Vitos, J. Kollár

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

An efficient procedure to calculate surface segregation profiles of substitutionally disordered binary alloys is presented. We show that a simple thermodynamic model with realistic atomic configurations at the surface region combined with the total energies obtained from exact muffin-tin orbitals calculations leads to accurate surface segregation profiles. We find that the calculated surface segregation energies in random alloys show significant dependence on the local environment of the atoms involved in the segregation process. Correspondingly, the alloy surface energy is significantly affected by the subsurface atomic layers. As an example the PdAg(111) surface is considered.

Original languageEnglish
Article number045411
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number4
DOIs
Publication statusPublished - Jan 2005

Fingerprint

Surface segregation
Electronic structure
electronic structure
Orbital calculations
Tin
Binary alloys
Interfacial energy
Thermodynamics
binary alloys
Atoms
profiles
surface energy
tin
orbitals
thermodynamics
energy
configurations
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Segregation at the PdAg(111) surface : Electronic structure calculations. / Ropo, M.; Kokko, K.; Vitos, L.; Kollár, J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 4, 045411, 01.2005.

Research output: Contribution to journalArticle

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