Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1613674 | Journal of Alloys and Compounds | 2013 | 6 Pages |
Abstract
The structural behaviour of Cu0.5Fe0.5Cr2S4 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 B0â²Â = 4.0 (experimental), and B0 = 96 GPa and B0â²Â = 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 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.
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Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
A. WaÅkowska, L. Gerward, J. Staun Olsen, A. Svane, G. Vaitheeswaran, V. Kanchana,