Calculation of surface stress for fcc transition metals
2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 68, no 24Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2003. Vol. 68, no 24
lattice-parameter, particles, energy, platinum, gold, reconstruction, representation, approximation, exchange, tension
IdentifiersURN: urn:nbn:se:kth:diva-23111ISI: 000188391900090OAI: oai:DiVA.org:kth-23111DiVA: diva2:341809
QC 201005252010-08-102010-08-10Bibliographically approved