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Título: | First-principles description of correlation effects in layered materials |
Autor: | Marini, Andrea; García-González, P.; Rubio, Angel CSIC ORCID | Fecha de publicación: | abr-2006 | Editor: | American Physical Society | Citación: | Physical Review Letters 96: 136404 (2006) | Resumen: | 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. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevLett.96.136404 | URI: | http://hdl.handle.net/10261/97928 | DOI: | 10.1103/PhysRevLett.96.136404 | ISSN: | 0031-9007 | E-ISSN: | 1079-7114 |
Aparece en las colecciones: | (CFM) Artículos |
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First-Principles Description of Correlation.pdf | 152,56 kB | Adobe PDF | Visualizar/Abrir |
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