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G W quasiparticle calculations with spin-orbit coupling for the light actinides
KTH, Centra, Nordic Institute for Theoretical Physics NORDITA.
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2014 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, nr 3, s. 035104-Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2014. Vol. 89, nr 3, s. 035104-
Nyckelord [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, id: diva2:705570
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QC 20140317

Tillgänglig från: 2014-03-17 Skapad: 2014-03-17 Senast uppdaterad: 2017-12-05Bibliografiskt granskad

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Balatsky, Alexander V.
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Nordic Institute for Theoretical Physics NORDITA
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Physical Review B. Condensed Matter and Materials Physics
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