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Electronic structure and Fermi surface of paramagnetic and antiferromagnetic UPt2Si2
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.
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 7, 075104- p.Article in journal (Refereed) Published
Abstract [en]

We report density functional theory-based calculations of the electronic structure and Fermi surface properties of the intermetallic uranium compound UPt2Si2, which orders antiferromagnetically at TN=32 K with a total magnetic moment of 2μB/U-atom and exhibits a moderate mass enhancement in the specific-heat coefficient. Our investigation is carried out using relativistic, full-potential band-structure methods within the framework of the local spin density approximation (LSDA), the LSDA with orbital polarization correction (LSDA+OPC), and the LSDA supplemented with an additional Hubbard U (LSDA+U). We find that the LSDA+OPC scheme predicts the total magnetic moment in best agreement with experiment; from this we infer that the 5f electrons in UPt2Si2 are orbitally polarized, mostly itinerant, and exhibit only a slight tendency toward localization. Our total energy calculations predict UPt2Si2 to form in the CaBe2Si2 (P4/nmm) structure, in contrast to URu2Si2 (ThCr2Si2: I4/mmm). The theoretical Fermi surfaces are also studied for the nonmagnetic and antiferromagnetic phases with the employed computational schemes and are found to be quasi-two-dimensional. At the antiferromagnetic transition, the Fermi surface is found to become more two-dimensional with small regions of gapping.

Place, publisher, year, edition, pages
2012. Vol. 86, no 7, 075104- p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-180272DOI: 10.1103/PhysRevB.86.075104ISI: 000307272000001OAI: oai:DiVA.org:uu-180272DiVA: diva2:549150
Available from: 2012-09-03 Created: 2012-09-03 Last updated: 2017-12-07Bibliographically approved

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Rusz, JanOppeneer, Peter M.

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