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- Centre National de la Recherche ScientifiqueFR149 papers
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Showing 2012 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2012★ 81 cited
Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by…
cond-mat.mtrl-sci2012★ 79 cited
Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
Daniel Grieger, Christoph Piefke, Oleg E. Peil +1
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond…
cond-mat.mtrl-sci2012★ 38 cited
Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization
Jindrich Kolorenc, Alexander I. Poteryaev, Alexander I. Lichtenstein
The valence-band spectrum of the ferromagnetic nickel is calculated using the LDA+DMFT method. The auxiliary impurity model emerging in the course of the calculations is discretize…