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.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
W.L. Roth, Phys. Rev. 110, 1333 (1958)
J.H. de Boer, E.J.W. Verwey, Proc. Phys. Soc. 49, 59 (1937)
N.F. Mott, Proc. Phys. Soc. London A 62, 416 (1949)
J. Hubbard, Proc. R. Soc. London A 276, 238 (1963)
T. Oguchi, K. Terakura, A.R. Williams, Phys. Rev. B 28, 6443 (1983)
K. Terakura, A.R. Williams, T. Oguchi, J. Kübler, Phys. Rev. Lett. 52, 1830 (1984)
K. Terakura, T. Oguchi, A.R. Williams, J. Kübler, Phys. Rev. B 30, 4734 (1984)
G.A. Sawatzky, J.W. Allen, Phys. Rev. Lett. 53, 2339 (1984)
J. Zaanen, G.A. Sawatzky, J.W. Allen, Phys. Rev. Lett. 55, 418 (1985)
F.C. Zhang, T.M. Rice, Phys. Rev. B 37, 3759 (1988)
H. Eskes, G.A. Sawatzky, Phys. Rev. Lett. 61, 1415 (1988)
J.J. Yeh, I. Lindau, At. Data Nucl. Data Tables 32, 1 (1985)
V.I. Anisimov, J. Zaanen, O.K. Andersen, Phys. Rev. B 44, 943 (1991)
V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993)
A. Fujimori, F. Minami, Phys. Rev. B 30, 957 (1984)
J. van Elp, H. Eskes, P. Kuiper, G.A. Sawatzky, Phys. Rev. B 45, 1612 (1992)
P. Kuiper, G. Kruizinga, J. Ghijsen, G.A. Sawatzky, H. Verweij, Phys. Rev. Lett. 62, 221 (1989)
A. Tanaka, T. Jo, J. Phys. Soc. Jpn. 63, 2788 (1994)
F.M.F. de Groot, J. Electron. Spectrosc. Relat. Phenom. 67, 529 (1994)
See the Theo Thole Memorial Issue, J. Electron, Spectrosc. Relat. Phenom. 86, 1 (1997)
D. Alders, L.H. Tjeng, F.C. Voogt, T. Hibma, G.A. Sawatzky, C.T. Chen, J. Vogel, M. Sacchi, S. Iacobucci, Phys. Rev. B 57, 11623 (1998)
M.W. Haverkort, S.I. Csiszar, Z. Hu, S. Altieri, A. Tanaka, H.H. Hsieh, H.-J. Lin, C.T. Chen, T. Hibma, L.H. Tjeng, Phys. Rev. B 69, 020408 (2004)
T. Haupricht, PhD thesis, University of Cologne, 2011
A. Tanaka, J. Phys. Soc. Jpn. 68, 3493 (1999)
M.A. van Veenendaal, G.A. Sawatzky, Phys. Rev. Lett. 70, 2459 (1993)
H. Jiang, R.I. Gomez-Abal, P. Rinke, M. Scheffler, Phys. Rev. B 82, 045108 (2010)
S. Das, J.E. Coulter, E. Manousakis, Phys. Rev. B 91, 115105 (2015)
X. Ren, I. Leonov, G. Keller, M. Kollar, I. Nekrasov, D. Vollhardt, Phys. Rev. B 74, 195114 (2006)
J. Kunes, V.I. Anisimov, A.V. Lukoyanov, D. Vollhardt, Phys. Rev. B 75, 165115 (2007)
J. Kunes, V.I. Anisimov, S.L. Skornyakov, A.V. Lukoyanov, D. Vollhardt, Phys. Rev. Lett. 99, 156404 (2007)
Q. Yin, A. Gordienko, X. Wan, S.Y. Savrasov, Phys. Rev. Lett. 100, 066406 (2008)
O. Miura, T. Fujiwara, Phys. Rev. B 77, 195124 (2008)
I. Nekrasov, V. Pavlov, M. Sadovskii, JETP Lett. 95, 581 (2012)
P. Thunström, I. Di Marco, O. Eriksson, Phys. Rev. Lett. 109, 186401 (2012)
Z. Jian-Zhou, Z. Jia-Ning, D. Xiao-Yu, B. Yan, C. Ling-Cang, F. Zhong, D. Xi, Chin. Phys. B 21, 057106 (2012)
A. Hariki, Y. Ichinozuka, T. Uozumi, J. Phys. Soc. Jpn. 82, 043710 (2013)
R. Eder, A. Dorneich, H. Winter, Phys. Rev. B 71, 045105 (2005)
R. Eder, Phys. Rev. B 76, 241103 (2007)
R. Eder, Phys. Rev. B 78, 115111 (2008)
R. Eder, Phys. Rev. B 91, 245146 (2015)
R. Sakuma, F. Aryasetiawan, Phys. Rev. B 87, 165118 (2013)
M. Karolak, G. Ulm, T. Wehling, V. Mazurenko, A. Poteryaev, A. Lichtenstein, J. Elec. Spectosc. Rel. Phen. 181, 11 (2010)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
This article is published under an open access license. Please check the 'Copyright Information' section either on this page or in the PDF for details of this license and what re-use is permitted. If your intended use exceeds what is permitted by the license or if you are unable to locate the licence and re-use information, please contact the Rights and Permissions team.
About this article
Cite this article
Kuo, C.Y., Haupricht, T., Weinen, J. et al. Challenges from experiment: electronic structure of NiO. Eur. Phys. J. Spec. Top. 226, 2445–2456 (2017). https://doi.org/10.1140/epjst/e2017-70061-7
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjst/e2017-70061-7