1 Department of Physics, Technical University of Denmark2 Polish Academy of Sciences3 University of Copenhagen4 Aarhus University5 University of Hyderabad6 Indian Institute of Technology7 Polish Academy of Sciences8 University of Hyderabad
An experimental and theoretical study
The structural behaviour of Cu0.5Fe0.5Cr2S4 has been studied experimentally and theoretically at pressures up to 44GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0=106(2)GPa and B′'0=4.0 (experimental), and B0=96GPa and B′0=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse of about 6%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr3S4 type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn–Teller type distortion, associated with geometrical frustration and magnetic spin changes.
Journal of Alloys and Compounds, 2013, Vol 578, p. 202-207