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First-principles description of correlation effects in layered materials (Articolo in rivista)

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First-principles description of correlation effects in layered materials (Articolo in rivista) (literal)

Anno

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Marini, A; Garcia-Gonzalez, P; Rubio, A (2006)
First-principles description of correlation effects in layered materials
in Physical review letters (Print)
(literal)

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Univ Roma Tor Vergata, Dipartimento Fis, CNR, INFM, I-00133 Rome, Italy; Univ Roma Tor Vergata, Dipartimento Fis, ETSF, I-00133 Rome, Italy; Univ Nacl Educ Distancia, Dept Fis Fundamental, E-28080 Madrid, Spain; Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany; Univ Pais Vasco, DIPC, Fac Quim, Dept Fis Mat,ETSF,CSIC,Ctr Mixto, E-20018 Donostia San Sebastian, Spain (literal)

Titolo

First-principles description of correlation effects in layered materials (literal)

Abstract

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. (literal)

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