Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys

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...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2015-12, Vol.92 (22), Article 224107
Main Authors: Delczeg-Czirjak, E. K., Delczeg, L., Vitos, L., Eriksson, O.
Format: Article
Language:English
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Summary: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.
ISSN:1098-0121
1550-235X
1550-235X
DOI:10.1103/PhysRevB.92.224107