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High photon energy spectroscopy of NiO: Experiment and theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Indian Inst Sci, Solid State & Struct Chem Unit, Bengaluru 560012, India..
Indian Inst Sci, Solid State & Struct Chem Unit, Bengaluru 560012, India..
Helmholtz Zentrum Berlin Mat & Energie GmbH, Albert Einstein Str 15, D-12489 Berlin, Germany..
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 23, 235138Article in journal (Refereed) Published
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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
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-299717DOI: 10.1103/PhysRevB.93.235138ISI: 000378105400005OAI: oai:DiVA.org:uu-299717DiVA: diva2:950013
Funder
Swedish Research CouncilSwedish Energy AgencyCarl Tryggers foundation Swedish Foundation for Strategic Research Knut and Alice Wallenberg Foundation, 2013.0020 2012.0031eSSENCE - An eScience Collaboration
Available from: 2016-07-26 Created: 2016-07-26 Last updated: 2017-01-25Bibliographically approved

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