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

Antoine Maignan; Volker Eyert; Christine Martin; Stefan Kremer; Raymond Fresard; Denis Pelloquin

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

Antoine Maignan ¹ Volker Eyert ^{2, 1} Christine Martin ¹ Stefan Kremer ^{1, 3} Raymond Fresard ¹ Denis Pelloquin ¹

1 CRISMAT - Laboratoire de cristallographie et sciences des matériaux

2 Center for Electronic Correlations and Magnetism

3 Institut fur Theorie der Kondensierten Materie

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.

Type de document :

Article dans une revue

Domaine :

Chimie / Matériaux

Liste complète des métadonnées

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 : jeudi 31 octobre 2019 - 16:48:26

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

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

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