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G W quasiparticle calculations with spin-orbit coupling for the light actinides
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 3, 035104- p.Article in journal (Refereed) Published
Abstract [en]

We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of Np, U, and Pu using a one-shot GW approximation that includes spin-orbit coupling within a full potential LAPW framework. We also present RPA screened effective Coulomb interactions for the f-electron orbitals for different lattice constants, and show that there is an increased contribution from electron-electron correlation in these systems for expanded lattices. We find a significant amount of electronic correlation in these highly localized electronic systems.

Place, publisher, year, edition, pages
2014. Vol. 89, no 3, 035104- p.
Keyword [en]
Electronic-Structure, Plutonium, Spectra, Systems
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URN: urn:nbn:se:kth:diva-143061DOI: 10.1103/PhysRevB.89.035104ISI: 000332177200002Scopus ID: 2-s2.0-84893141229OAI: oai:DiVA.org:kth-143061DiVA: diva2:705570
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QC 20140317

Available from: 2014-03-17 Created: 2014-03-17 Last updated: 2017-12-05Bibliographically approved

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