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Depositordc.contributorMartinez-Canales, Miguel
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Funderdc.contributor.otherNSF - National Science Foundationen_UK
Funderdc.contributor.otherOffice of Naval Research Globalen_UK
Spatial Coveragedc.coverage.spatialUKen
Spatial Coveragedc.coverage.spatialUNITED KINGDOMen
Time Perioddc.coverage.temporalstart=2012-01-01; end=2017-10-16; scheme=W3C-DTFen
Data Creatordc.creatorMartinez-Canales, Miguel
Data Creatordc.creatorGaleev, Timur
Data Creatordc.creatorBoldyrev, Alexander
Data Creatordc.creatorPickard, Chris
Citationdc.identifier.citationMartinez-Canales, Miguel; Galeev, Timur; Boldyrev, Alexander; Pickard, Chris. (2017). Dirac cones in two-dimensional borane, 2012-2017 [dataset]. University of Edinburgh. School of Physics and Astronomy.
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Dataset Description (abstract)dc.description.abstractWe introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two symmetry-related Dirac cones meeting right at the Fermi energy E_f. The curvature of the cones is lower than in graphene, thus closer to the ideal linear dispersion. Its structure, formed by a puckered trigonal boron network with hydrogen atoms connected to each boron atom, can be understood as distorted, hydrogenated borophene (Science {350}, 1513 (2015)). Chemical bonding analysis reveals the boron layer in the network being bound by delocalized four-center two-electron {\sigma} bonds. Finally, we suggest high-pressure could be a feasible route to synthesise two-dimensional borane.en_UK
Publisherdc.publisherUniversity of Edinburgh. School of Physics and Astronomyen_UK
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subjectdc.subjectDirac conesen_UK
Subjectdc.subjectDensity Functional Theoryen_UK
Subjectdc.subjectTwo-dimensional systemsen_UK
Subjectdc.subjectElectronic structureen_UK
Subject Classificationdc.subject.classificationPhysical Sciences::Solid state Physicsen_UK
Titledc.titleDirac cones in two-dimensional boraneen_UK

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