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

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

2008-01-30

arxiv.org/abs/0801.4787v1

Phys. Rev. B 78, 052402 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 5 figures, more information at http:www.physik.uni-augsburg.de/~eyert/

Scientific paper

10.1103/PhysRevB.78.052402

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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