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First-principles description of correlation effects in layered materials

AutorMarini, Andrea; García-González, P.; Rubio, Angel
Fecha de publicaciónabr-2006
EditorAmerican Physical Society
CitaciónPhysical Review Letters 96: 136404 (2006)
ResumenWe 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.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevLett.96.136404
URIhttp://hdl.handle.net/10261/97928
DOI10.1103/PhysRevLett.96.136404
ISSN0031-9007
E-ISSN1079-7114
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