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Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Royal Inst Technol KTH, Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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) Published
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Abstract [en]

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
2015. Vol. 92, no 22, 224107
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-272065DOI: 10.1103/PhysRevB.92.224107ISI: 000366085900003OAI: oai:DiVA.org:uu-272065DiVA: diva2:893158
Funder
EU, European Research CouncilSwedish Research CouncilSwedish Foundation for Strategic Research eSSENCE - An eScience CollaborationStandUpKnut and Alice Wallenberg FoundationSwedish National Infrastructure for Computing (SNIC), SNIC 001/12-198
Available from: 2016-01-12 Created: 2016-01-11 Last updated: 2017-11-30

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Delczeg-Czirjak, Erna K.Vitos, LeventeEriksson, Olle

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