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Effect of spin orbit coupling and Hubbard U on the electronic structure of IrO2
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0001-7788-6127
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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 15, 155102- p.Article in journal (Refereed) Published
Abstract [en]

We have studied in detail the electronic structure of IrO2 including spin orbit coupling (SOC) and electronelectron interaction, both within the generalized gradient approximation plus Hubbard U (GGA+ U) and GGA plus dynamical mean field theory (GGA+ DMFT) approximations. Our calculations reveal that the Ir t(2g) states at the Fermi level largely retain the J(eff) = 1/2 character, suggesting that this complex spin orbit entangled state may be robust even in metallic IrO2. We have calculated the phase diagram for the ground state of IrO2 as a function of U and find a metal insulator transition that coincides with a magnetic phase change, where the effect of SOC is only to reduce the critical values of U necessary for the transition. We also find that dynamic correlations, as given by the GGA+ DMFT calculations, tend to suppress the spin- splitting, yielding a Pauli paramagnetic metal for moderate values of the Hubbard U. Our calculated optical spectra and photoemission spectra including SOC are in good agreement with experiment, demonstrating the importance of SOC in IrO2.

Place, publisher, year, edition, pages
2014. Vol. 89, no 15, 155102- p.
Keyword [en]
Band, Transition, Dioxides, Systems, Metals
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-144930DOI: 10.1103/PhysRevB.89.155102ISI: 000333666000001ScopusID: 2-s2.0-84899707012OAI: diva2:715629
Swedish Research CouncilKnut and Alice Wallenberg FoundationeSSENCE - An eScience CollaborationEU, European Research Council, 247062-ASDSwedish eā€Science Research Center

QC 20140505

Available from: 2014-05-05 Created: 2014-05-05 Last updated: 2014-05-05Bibliographically approved

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Delin, Anna
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Material Physics, MFSeRC - Swedish e-Science Research Centre
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