A high temperature diffraction-resistance study of chalcopyrite, CuFeS2

The electrical, magnetic and structural properties of synthetic chalcopyrite, CuFeS2, have been studied up to 873 K using DC resistance measurements performed in-situ during neutron powder diffraction experiments. Under ambient conditions the material adopts the accepted structural model for CuFeS2 in the space group I4-bar 2d, with the magnetic moment of the Fe3+ cations aligned along [001]. The electrical resistivity is around 0.3 Ω cm under ambient conditions, consistent with semiconductor character, and decreases slightly with increase in temperature until a more abrupt fall occurs in the region 750-800 K. This abrupt change in resistivity is accompanied by a structural transition to a cubic zinc blende structured phase (space group F4-bar 3m) in which Cu+ and Fe3+ cations are disordered over the same tetrahedral crystallographic sites and by a simultaneous loss of long-range magnetic order. The implications of these results are discussed in the context of previous studies of the chalcopyrite system. - Graphical abstract: Structural, magnetic and electrical properties of CuFeS2 to 873 K have been investigated using DC resistance measurements, performed in-situ during the collection of powder neutron diffraction data. Highlights: → Structural, magnetic and electronic properties are probed simultaneously. → A fall in resistivity at high temperatures is associated with cation disorder. → The order-disorder transition is accompanied by the loss of magnetic order. → The structural and magnetic phase transition is preceded by a 2-phase region. → Sulphur loss at high temperatures causes the phase transitions to be irreversible.