Long-range magnetic order and spin-lattice coupling in delafossite CuFeO 2 - Normandie Université Access content directly
Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2008

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

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.

Dates and versions

hal-02264240 , version 1 (06-08-2019)

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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 (1998-2015), 2008, 78 (5), ⟨10.1103/PhysRevB.78.052402⟩. ⟨hal-02264240⟩
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