First-principles description of correlation effects in layered materials.
We present a first-principles description of anisotropic materials characterized by having both weak (dispersionlike) and strong covalent bonds, based on the adiabatic-connection fluctuation-dissipation theorem with density functional theory. For hexagonal boron nitride the in-plane and out-of-plane bonding as well as vibrational dynamics are well described both at equilibrium and when the layers are pulled apart. Bonding in covalent and ionic solids is also described. The formalism allows us to ping down the deficiencies of common exchange-correlation functionals and provides insight toward the inclusion of dispersion interactions into the correlation functional.
Marini
Andrea
A
CNR-INFM and European Theoretical Spectroscopy Facility, Dipartimento di Fisica dell'Universitá di Roma Tor Vergata, Via della Ricerca Scientifica, I-00133 Roma, Italy.
García-González
P
P
Rubio
Angel
A