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High photon energy spectroscopy of NiO: Experiment and theory
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 23, 235138Article in journal (Refereed) PublishedText
Abstract [en]

We have revisited the valence band electronic structure of NiO by means of hard x-ray photoemission spectroscopy (HAXPES) together with theoretical calculations using both the GW method and the local density approximation + dynamical mean-field theory (LDA+DMFT) approaches. The effective impurity problem in DMFT is solved through the exact diagonalization (ED) method. We show that the LDA+DMFT method in conjunction with the standard fully localized limit (FLL) and around mean field (AMF) double-counting alone cannot explain all the observed structures in the HAXPES spectra. GW corrections are required for the O bands and Ni-s and p derived states to properly position their binding energies. Our results establish that a combination of the GW and DMFT methods is necessary for correctly describing the electronic structure of NiO in a proper ab initio framework. We also demonstrate that the inclusion of photoionization cross section is crucial to interpret the HAXPES spectra of NiO. We argue that our conclusions are general and that the here suggested approach is appropriate for any complex transition metal oxide.

Place, publisher, year, edition, pages
2016. Vol. 93, no 23, 235138
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Physical Sciences
URN: urn:nbn:se:kth:diva-189805DOI: 10.1103/PhysRevB.93.235138ISI: 000378105400005ScopusID: 2-s2.0-84976553825OAI: diva2:949526
Swedish Research CouncilSwedish Energy AgencyCarl Tryggers foundation

QC 20160720

Available from: 2016-07-20 Created: 2016-07-15 Last updated: 2016-07-20Bibliographically approved

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