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

Nirpendra Singh | Zendy; Rainer Pöttgen | Zendy; Udo Schwingenschlögl | Zendy

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

Author(s) -

Nirpendra Singh,

Rainer Pöttgen,

Udo Schwingenschlögl

Publication year - 2012

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.4767363

Subject(s) - condensed matter physics , coulomb , thermoelectric effect , magnetic moment , boltzmann constant , curse of dimensionality , electronic structure , materials science , chemistry , physics , quantum mechanics , electron , mathematics , statistics

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

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