Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 22, 224107Article in journal (Refereed) PublishedText
Using first-principles mean-field alloy theory, we calculate the vacancy formation energies of the face-centered-cubic Pd-Ag alloys as a function of chemical composition. The effect of Fermi surface topological transition on the composition dependence of the vacancy formation energies is detectable and is consistent with what has previously been shown for the bulk properties of Pd1-xAgx.
Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 92, no 22, 224107
IdentifiersURN: urn:nbn:se:kth:diva-180217DOI: 10.1103/PhysRevB.92.224107ISI: 000366085900003ScopusID: 2-s2.0-84950349682OAI: oai:DiVA.org:kth-180217DiVA: diva2:895622
QC 201601192016-01-192016-01-082016-01-21Bibliographically approved