G W quasiparticle calculations with spin-orbit coupling for the light actinides
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
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.
Electronic-Structure, Plutonium, Spectra, Systems
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-143061DOI: 10.1103/PhysRevB.89.035104ISI: 000332177200002ScopusID: 2-s2.0-84893141229OAI: oai:DiVA.org:kth-143061DiVA: diva2:705570
QC 201403172014-03-172014-03-172014-03-27Bibliographically approved