Importance of d-p Coulomb interaction for high T-C cuprates and other oxides
Please always quote using this URN: urn:nbn:de:bvb:20-opus-117165
- Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian. Interatomic interactions such as U-pd between d- and (ligand) p-electrons, as well as the local interaction between p-electrons, are neglected. Often, the relative d-p orbital splitting has to be adjusted 'ad hoc' on the basis of the experimental evidence. By applying the merger of local density approximation andCurrent theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian. Interatomic interactions such as U-pd between d- and (ligand) p-electrons, as well as the local interaction between p-electrons, are neglected. Often, the relative d-p orbital splitting has to be adjusted 'ad hoc' on the basis of the experimental evidence. By applying the merger of local density approximation and dynamical mean field theory to the prototypical case of the three-band Emery dp model for the cuprates, we demonstrate that, without any 'ad hoc' adjustment of the orbital splitting, the charge transfer insulating state is stabilized by the interatomic interaction U-pd. Our study hence shows how to improve realistic material calculations that explicitly include the p-orbitals.…
Author: | P. Hansmann, N. Parragh, A. Toschi, G. Sangiovanni, K. Held |
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URN: | urn:nbn:de:bvb:20-opus-117165 |
Document Type: | Journal article |
Faculties: | Fakultät für Physik und Astronomie / Institut für Theoretische Physik und Astrophysik |
Language: | English |
Parent Title (English): | New Journal of Physics |
ISSN: | 1367-2630 |
Year of Completion: | 2014 |
Volume: | 16 |
Issue: | 33009 |
Source: | New Journal of Physics 16 (2014) 033009. doi:10.1088/1367-2630/16/3/033009 |
DOI: | https://doi.org/10.1088/1367-2630/16/3/033009 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Tag: | Hubbard model; correlated electrons; correlated systems; dynamical mean field theory; electronic-structure calculations; energy bands; fermions; infinite dimensions; inplane spectral weight; mean-field theory; superconductivity; transition metal oxides; transition metals |
Release Date: | 2015/08/17 |
Licence (German): | CC BY: Creative-Commons-Lizenz: Namensnennung |