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Electronic structure and thermoelectric properties of CuRh1-xMgxO2

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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Submitted on : Tuesday, August 6, 2019 - 11:27:56 AM
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Antoine Maignan, Volker Eyert, Christine Martin, Stefan Kremer, Raymond Fresard, et al.. Electronic structure and thermoelectric properties of CuRh1-xMgxO2. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2009, ⟨10.1103/PhysRevB.80.115103⟩. ⟨hal-02264082⟩



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