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

Nirpendra Singh; Rainer Pöttgen; Udo Schwingenschlögl

doi:10.1063/1.4767363

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

Nirpendra Singh, Rainer Pöttgen, Udo Schwingenschlögl

Physics

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The structural, electronic, magnetic, optical, and thermoelectric properties of EuGa ₂X₂ (X P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmann theory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼ 7 μ B. 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 EuGa₂ As₂ is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]₂ network in EuGa₂ Sb₂.

Original language	British English
Article number	103714
Journal	Journal of Applied Physics
Volume	112
Issue number	10
DOIs	https://doi.org/10.1063/1.4767363
State	Published - 15 Nov 2012

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title = "Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2",

abstract = "The structural, electronic, magnetic, optical, and thermoelectric properties of EuGa 2X2 (X P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmann theory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼ 7 μ B. 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 EuGa2 As2 is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]2 network in EuGa2 Sb2.",

author = "Nirpendra Singh and Rainer P{\"o}ttgen and Udo Schwingenschl{\"o}gl",

note = "Funding Information: R.P. acknowledges financial support by the Deutsche Forschungsgemeinschaft.",

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AU - Singh, Nirpendra

AU - Pöttgen, Rainer

AU - Schwingenschlögl, Udo

N1 - Funding Information: R.P. acknowledges financial support by the Deutsche Forschungsgemeinschaft.

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Y1 - 2012/11/15

N2 - The structural, electronic, magnetic, optical, and thermoelectric properties of EuGa 2X2 (X P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmann theory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼ 7 μ B. 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 EuGa2 As2 is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]2 network in EuGa2 Sb2.

AB - The structural, electronic, magnetic, optical, and thermoelectric properties of EuGa 2X2 (X P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmann theory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼ 7 μ B. 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 EuGa2 As2 is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]2 network in EuGa2 Sb2.

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

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