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Electronic structure and thermoelectric properties of CuRh 1 − x Mg x O 2

Abstract : Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence-band maximum is mainly due to the 4d t2g orbitals of Rh3+. The structural characterizations of CuRh1−xMgxO2 show a broad range of Mg2+ substitution for Rh3+ in this series, up to about 12%. Measurements of the resistivity and thermopower of the doped systems show a Fermi-liquidlike behavior for temperatures up to about 1000 K, resulting in a large weakly temperature-dependent power factor. The thermopower is discussed both within the Boltzmann equation approach as based on the electronic structure calculations and the temperature-independent correlation functions ratio approximation as based on the Kubo formalism.
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Contributor : Elisabeth van T Hof <>
Submitted on : Tuesday, August 6, 2019 - 11:36:51 AM
Last modification on : Friday, April 24, 2020 - 10:28:08 AM

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Antoine Maignan, Volker Eyert, Christine Martin, Stefan Kremer, Raymond Fresard, et al.. Electronic structure and thermoelectric properties of CuRh 1 − x Mg x O 2. Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2009, 80 (11), ⟨10.1103/PhysRevB.80.115103⟩. ⟨hal-02264093⟩



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