Accurate surface and adsorption energies from many-body perturbation theory

Although density functional theory is widely used in surface science, it has a tendency to predict surfaces to be more stable than they actually are experimentally. Using a many-electron approach such as the random-phase approximation enables accurate surface and adsorption energies for carbon monox...

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Veröffentlicht in:Nature materials 2010-09, Vol.9 (9), p.741-744
Hauptverfasser: Schimka, L., Harl, J., Stroppa, A., Grüneis, A., Marsman, M., Mittendorfer, F., Kresse, G.
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Sprache:eng
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