High photon energy spectroscopy of NiO: Experiment and theory

Panda, SK and Pal, Banabir and Mandal, Suman and Gorgoi, Mihaela and Das, Shyamashis and Sarkar, Indranil and Drube, Wolfgang and Sun, Weiwei and Di Marco, I and Lindblad, Andreas and Thunstroem, P and Delin, A and Karis, Olof and Kvashnin, YO and van Schilfgaarde, M and Eriksson, O and Sarma, DD (2016) High photon energy spectroscopy of NiO: Experiment and theory. In: PHYSICAL REVIEW B, 93 (23).

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Abstract

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.

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW B
Publisher:	AMER PHYSICAL SOC
Additional Information:	Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	17 Aug 2016 04:19
Last Modified:	17 Aug 2016 04:19
URI:	http://eprints.iisc.ac.in/id/eprint/54266

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