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dc.contributor.authorLebedeva, Irina-
dc.contributor.authorLebedev, Alexander V.-
dc.contributor.authorPopov, Andrey M.-
dc.contributor.authorKnizhnik, Andrey A.-
dc.date.accessioned2020-04-29T07:57:18Z-
dc.date.available2020-04-29T07:57:18Z-
dc.date.issued2019-05-
dc.identifierdoi: 10.1016/j.commatsci.2019.03.059-
dc.identifierissn: 0927-0256-
dc.identifier.citationComputational Materials Science 162: 370-370 (2019)-
dc.identifier.urihttp://hdl.handle.net/10261/209549-
dc.description.abstractExchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both inthe form of bulk and bilayer. The characteristics of the potential energy surface, such as the barrier to rel-ative sliding of the layers and magnitude of corrugation, and physically measurable properties associatedwith relative in-plane and out-of-plane motion of the layers including the shear modulus and modulusfor axial compression, shear mode frequency and frequency of out-of-plane vibrations are considered.The PBE-D3(BJ) functional gives the best results for the stackings of hexagonal boron nitride and graphitethat are known to be ground-state from the experimental studies. However, it fails to describe the orderof metastable states of boron nitride in energy. The PBE-D3 and vdW-DF2 functionals, which reproducethis order correctly, are identified as the optimal choice for general studies. The vdW-DF2 functional ispreferred for evaluation of the modulus for axial compression and frequency of out-of-plane vibrations,while the PBE-D3 functional is somewhat more accurate in calculations of the shear modulus and shearmode frequency. The best description of the latter properties, however, is achieved also using the vdW-DF2 functional combined with consideration of the experimental interlayer distance. In the specific caseof graphene, the PBE-D2 functional works very well and can be further improved by adjustment of theparameters.-
dc.description.sponsorshipL and APacknowledge the Russian Foundation for Basic Research (Grant16-52-00181). IL acknowledges the financial support from GruposConsolidados UPV/EHU del Gobierno Vasco (IT578-13) and EU-H2020 project ‘‘MOSTOPHOS” (n. 646259).-
dc.languageeng-
dc.publisherElsevier-
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/646259-
dc.rightsclosedAccess-
dc.subjectVan der Waals interaction-
dc.subjectDensity functional theory-
dc.subjectPotential energy surface-
dc.subjectGraphene-
dc.subjectHexagonal boron nitride-
dc.titleCorrigendum to: ¿Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride?-
dc.typeartículo-
dc.relation.publisherversionhttp://dx.doi.org/10.1016/j.commatsci.2019.03.059-
dc.date.updated2020-04-29T07:57:18Z-
dc.contributor.funderRussian Foundation for Basic Research-
dc.contributor.funderEusko Jaurlaritza-
dc.contributor.funderUniversidad del País Vasco-
dc.contributor.funderEuropean Commission-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100002261es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003086es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
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