Long-range magnetic order and spin-lattice coupling in delafossite CuFeO 2

Volker Eyert 1 Raymond Fresard 2 Antoine Maignan 2
1 Institut für Physik [Augsburg]
2 CRISMAT - Laboratoire de cristallographie et sciences des matériaux
Abstract : The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation, as well as the new full-potential augmented spherical wave method. The calculations reveal three different spin states at the iron sites. Using for the first time the experimentally determined low-temperature crystal structure, we find long-range antiferromagnetic ordering in agreement with experiment. In addition, our calculations show that nonlocal interactions as covered by the generalized gradient approximation lead to a semiconducting ground state.
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https://hal-normandie-univ.archives-ouvertes.fr/hal-02264240
Contributeur : Elisabeth van T Hof <>
Soumis le : mardi 6 août 2019 - 15:02:52
Dernière modification le : vendredi 27 septembre 2019 - 14:41:20

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Volker Eyert, Raymond Fresard, Antoine Maignan. Long-range magnetic order and spin-lattice coupling in delafossite CuFeO 2. Physical Review B : Condensed matter and materials physics, American Physical Society, 2008, 78 (5), ⟨10.1103/PhysRevB.78.052402⟩. ⟨hal-02264240⟩

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