uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
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..
Show others and affiliations
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
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: 2016-07-26Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Panda, Swarup K.Sun, WeiweiDi Marco, IgorLindblad, AndreasDelin, AnnaKaris, OlofKvashnin, Yaroslav O.Eriksson, OlleSarma, Dipankar Das
By organisation
Materials TheoryMolecular and condensed matter physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 92 hits
ReferencesLink to record
Permanent link

Direct link