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*

*此作品的通信作者

研究成果: Article同行評審

27 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)2445-2456
頁數12
期刊European Physical Journal: Special Topics
226
發行號11
DOIs
出版狀態Published - 1 7月 2017

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