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arXiv · 0801.4787

Long-range magnetic order and spin-lattice coupling in the delafossite CuFeO2

Volker Eyert·Raymond Fresard·Antoine Maignan
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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. Taking into account the correct crystal structure, we find long-range antiferromagnetic ordering in agreement with experiment. Contrasting previous work, our calculations show that non-local exchange interactions lead to a semiconducting ground state.

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Volker Eyert, Raymond Fresard, Antoine Maignan. 2008-01-30. Long-range magnetic order and spin-lattice coupling in the delafossite CuFeO2. https://doi.org/10.1103/physrevb.78.052402

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