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

Nirpendra Singh, Rainer Pöttgen, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)103714
JournalJournal of Applied Physics
Volume112
Issue number10
DOIs
StatePublished - Nov 28 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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