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

TL;DR

This study uses advanced electronic structure calculations to explore the magnetic and electronic properties of CuFeO2, revealing long-range antiferromagnetic order and a semiconducting ground state due to non-local exchange interactions.

Contribution

First comprehensive computational analysis showing long-range magnetic order and semiconducting behavior in CuFeO2 using density functional theory.

Findings

Long-range antiferromagnetic order confirmed.

CuFeO2 is a semiconductor due to non-local exchange.

Three different spin states at iron sites identified.

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.