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dc.contributor.authorSingh, Nirpendra
dc.contributor.authorPöttgen, Rainer
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-04-13T12:11:37Z
dc.date.available2014-04-13T12:11:37Z
dc.date.issued2012-11-28
dc.identifier.citationSingh N, Pöttgen R, Schwingenschlögl U (2012) Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa[sub 2]X[sub 2]. Journal of Applied Physics 112: 103714. doi:10.1063/1.4767363.
dc.identifier.issn00218979
dc.identifier.doi10.1063/1.4767363
dc.identifier.urihttp://hdl.handle.net/10754/315749
dc.description.abstractThe structural, electronic, magnetic, optical, and thermoelectric properties of EuGa2X2 (X = P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmanntheory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼7 μB. A metallic behavior is obtained for all compounds. The optical spectra originate mainly from the transitions between occupied Eu 4f states and unoccupied Eu 5d states. It is demonstrated that the two-dimensional [Ga(P/As)]2 network in EuGa2P2 and EuGa2As2 is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]2 network in EuGa2Sb2.
dc.language.isoen
dc.publisherAIP Publishing
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/112/10/10.1063/1.4767363
dc.rightsArchived with thanks to Journal of Applied Physics
dc.titleRole of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalJournal of Applied Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionInstitut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrae 30, D-48149 Münster, Germany
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personSingh, Nirpendra
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-14T04:16:52Z


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