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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.
https://hal-normandie-univ.archives-ouvertes.fr/hal-02264093
Contributeur : Elisabeth van T Hof <>
Soumis le : mardi 6 août 2019 - 11:36:51
Dernière modification le : vendredi 24 avril 2020 - 10:28:08
Contributeur : Elisabeth van T Hof <>
Soumis le : mardi 6 août 2019 - 11:36:51
Dernière modification le : vendredi 24 avril 2020 - 10:28:08
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