Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2

Handle URI:
http://hdl.handle.net/10754/315749
Title:
Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2
Authors:
Singh, Nirpendra ( 0000-0001-8043-0403 ) ; Pöttgen, Rainer; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Singh 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.
Publisher:
American Institute of Physics
Journal:
Journal of Applied Physics
Issue Date:
28-Nov-2012
DOI:
10.1063/1.4767363
Type:
Article
ISSN:
00218979
Additional Links:
http://scitation.aip.org/content/aip/journal/jap/112/10/10.1063/1.4767363
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorSingh, Nirpendraen
dc.contributor.authorPöttgen, Raineren
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T12:11:37Z-
dc.date.available2014-04-13T12:11:37Z-
dc.date.issued2012-11-28en
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.en
dc.identifier.issn00218979en
dc.identifier.doi10.1063/1.4767363en
dc.identifier.urihttp://hdl.handle.net/10754/315749en
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.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/112/10/10.1063/1.4767363en
dc.rightsArchived with thanks to Journal of Applied Physicsen
dc.titleRole of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Applied Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrae 30, D-48149 Münster, Germanyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSingh, Nirpendraen
kaust.authorSchwingenschlögl, Udoen
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