High-pressure structural behaviour of Cu_0.5 Fe_0.5 Cr2 S₄: An experimental and theoretical study

TY - JOUR

T1 - High-pressure structural behaviour of Cu0.5 Fe0.5 Cr2 S4

T2 - An experimental and theoretical study

AU - Wa'skowska, A.

AU - Gerward, Leif

AU - Olsen, Janus Staun

AU - Svane, Axel

AU - Vaitheeswaran, G.

AU - Kanchana, V.

PY - 2013/11/25

Y1 - 2013/11/25

N2 - The structural behaviour of Cu0.5Fe0.5Cr 2S4 has been studied experimentally and theoretically at pressures up to 44 GPa. 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 B 0 = 96 GPa and B'0 = 3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5 GPa 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/2/m (12). The mechanism of the phase transition is explained by a Jahn-Teller type distortion, associated with geometrical frustration and magnetic spin changes.

AB - The structural behaviour of Cu0.5Fe0.5Cr 2S4 has been studied experimentally and theoretically at pressures up to 44 GPa. 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 B 0 = 96 GPa and B'0 = 3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5 GPa 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/2/m (12). The mechanism of the phase transition is explained by a Jahn-Teller type distortion, associated with geometrical frustration and magnetic spin changes.

U2 - 10.1016/j.jallcom.2013.05.123

DO - 10.1016/j.jallcom.2013.05.123

M3 - Journal article

SN - 0925-8388

VL - 578

SP - 202

EP - 207

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -