Electronic and Topological Analysis for New Phases of Chromium Nitride

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dc.citation.journalTitlePHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
dc.contributor.authorMarin-Suarez, Marco
dc.contributor.authorAlzate-Vargas, Leidy L.
dc.contributor.authorDavid, Jorge
dc.contributor.authorArroyave-Franco, Mauricio
dc.contributor.authorVelez, Mario E.
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:33Z
dc.date.available2021-03-23T21:39:33Z
dc.date.issued2018-01-01
dc.description.abstractChromium nitride (CrN) in its NaCl-type phase has been widely studied through density functional theory (DFT) in order to analyze its electronic properties. By the means of DFT with the Becke's three parameter Lee-Yang-Parr (B3LYP) hybrid functional, the same stoichiometry is studied in two unreported hypothetical phases in addition to the nonsynthesized and previously reported zinc-blende-type phase. The cohesive energy of every structure is calculated, and the analysis of this quantity indicated that all crystals are stable and that there is an unreported phase more stable than the synthesized one. The calculated electronic dispersion relation and density of electronic states allowed for the determination that these three phases have a conducting behavior. The symmetry of some bands is determined as a result of the crystal field splitting for chromium d states. The topology of the electron density was studied in order to determine its properties at bond critical points (BCPs). The form of the Laplacian of the density and its gradient trajectories allowed to locate ring critical points in these structures. From these calculations, it is concluded that all three phases are ionic crystals. The synthesized NaCl-type phase is studied in order to compare and confirm the results. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheimeng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7841
dc.identifier.doi10.1002/pssa.201700576
dc.identifier.issn18626300spa
dc.identifier.issn18626319spa
dc.identifier.otherWOS;000419754600015
dc.identifier.otherSCOPUS;2-s2.0-85040310301
dc.identifier.urihttp://hdl.handle.net/10784/27176
dc.language.isoengeng
dc.publisherWILEY-V C H VERLAG GMBH
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85040310301&doi=10.1002%2fpssa.201700576&partnerID=40&md5=a021361903c6e174d02dad8269a766da
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1862-6300
dc.sourcePHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
dc.subject.keywordChlorine compoundseng
dc.subject.keywordChromiumeng
dc.subject.keywordChromium compoundseng
dc.subject.keywordCrystal structureeng
dc.subject.keywordCrystal symmetryeng
dc.subject.keywordElectronic propertieseng
dc.subject.keywordElectronic structureeng
dc.subject.keywordNitrideseng
dc.subject.keywordNitrogen compoundseng
dc.subject.keywordSodium compoundseng
dc.subject.keywordTopologyeng
dc.subject.keywordZinc sulfideeng
dc.subject.keywordB3LYP functionaleng
dc.subject.keywordBond critical pointseng
dc.subject.keywordChromium nitrideeng
dc.subject.keywordConducting behavioreng
dc.subject.keywordCrystal-field splittingeng
dc.subject.keywordDensity of electronic stateeng
dc.subject.keywordElectronic dispersionseng
dc.subject.keywordTopological analysiseng
dc.subject.keywordDensity functional theoryeng
dc.titleElectronic and Topological Analysis for New Phases of Chromium Nitrideeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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