Calculation of surface stress for fcc transition metals

J. Kollár, L. Vitos, J. M. Osorio-Guillén, R. Ahuja

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Abstract

Using the density functional theory, formulated within the framework of the exact muffin-tin orbitals method, we have calculated the surface stress for the (111) free surfaces of the fcc 4d and 5d transition metals. Good agreement is obtained with the available ab initio data for Pd, Ir, and Au, while for Pt we predict a surface stress, which is about 33% lower compared to former theoretical results. The present surface stress values for the 4d and 5d fcc metals show the typical trend characteristic for the cohesive or surface energies of d series.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume68
Issue number24
DOIs
Publication statusPublished - Dec 18 2003

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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