Challenges from experiment: electronic structure of NiO

C. Y. Kuo, T. Haupricht, J. Weinen, Hua Wu, K. D. Tsuei, M. W. Haverkort, A. Tanaka, L. H. Tjeng*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

We report on a detailed experimental and theoretical study of the electronic structure of NiO. The charge-transfer nature of the band gap as well as the intricate interplay between local electronic correlations and band formation makes NiO to be a challenging case for a quantitative ab-initio modeling of its electronic structure. To reproduce the compensated-spin character of the first ionization state and the state created by hole doping requires a reliable determination of the charge transfer energy Δ relative to the Hubbard U. Furthermore, the presence of non-local screening processes makes it necessary to go beyond single-site many body approaches to explain the valence band spectrum.

Original languageEnglish
Pages (from-to)2445-2456
Number of pages12
JournalEuropean Physical Journal: Special Topics
Volume226
Issue number11
DOIs
StatePublished - 1 Jul 2017

Fingerprint Dive into the research topics of 'Challenges from experiment: electronic structure of NiO'. Together they form a unique fingerprint.

Cite this