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Physical Review Letters
Article . 2006 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
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IRIS Cnr
Article . 2006
Data sources: IRIS Cnr
https://dx.doi.org/10.48550/ar...
Article . 2005
License: arXiv Non-Exclusive Distribution
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CNR ExploRA
Article . 2006
Data sources: CNR ExploRA
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First-Principles Description of Correlation Effects in Layered Materials

Authors: Marini A; GarciaGonzalez P; Rubio A;

First-Principles Description of Correlation Effects in Layered Materials

Abstract

We present a first-principles description of anisotropic materials characterized by having both weak (dispersion-like) and strong covalent bonds, based on the Adiabatic--Connection Fluctuation--Dissipation Theorem within 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. Also bonding in covalent and ionic solids is described. The formalism allows to ping-down the deficiencies of common exchange-correlation functionals and provides insight towards the inclusion of dispersion interactions into the correlation functional.

Accepted for publication in Physical Review Letters

Country
Italy
Keywords

DENSITY-FUNCTIONAL THEORY, DER-WAALS FORCES, Condensed Matter - Materials Science, EXCHANGE-CORRELATION ENERGY, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, BORON-NITRIDE NANOTUBES, METALLIC SURFACE

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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183
Top 10%
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41
88
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bronze