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 |
卷 | 226 |
發行號 | 11 |
DOIs | |
出版狀態 | Published - 1 7月 2017 |