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

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.

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

References in corpus (5)

• Inversion symmetry breaking in noncollinear magnetic phase of a triangular lattice antiferromagnet CuFeO2
• Impurity-doping induced ferroelectricity in frustrated antiferromagnet CuFeO2
• On the metallic conductivity of the delafossites PdCoO2 and PtCoO2
• High Magnetic Field Behaviour of the Triangular Lattice Antiferromagnet, CuFeO_2
• Extended moment formation and magnetic ordering in the trigonal chain compound Ca3Co2O6

Cited by in corpus (8)

• On the strong impact of doping in the triangular antiferromagnet CuCrO2
• Unconventional aspects of electronic transport in delafossite oxides
• Electronic structure and thermoelectric properties of CuRh(1-x)MgxO2
• Mapping the B,T phase diagram of frustrated metamagnet CuFeO2
• Mg substitution in CuCrO2 delafossite compounds
• The Collinear Magnetic Phases of the Geometrically-Frustrated Antiferromagnet CuFeO${}_2$: The Importance of Stacking
• Magnetoelectric properties of the multiferroic CuCrO${}_2$ studied by means of ab initio calculations and Monte Carlo simulations
• Thermoelectric transport properties of an apparent Fermi liquid: Relation to an analytic anomaly in the density of states and application to hole-doped delafossites