High-pressure structural behaviour of Cu0.5Fe 0.05Cr2S4: An experimental and theoretical study

Waskowska, A and Gerward, L and Staun Olsen, J and Svane, A and Vaitheeswaran, G and V, Kanchana (2013) High-pressure structural behaviour of Cu0.5Fe 0.05Cr2S4: An experimental and theoretical study. Journal of Alloys and Compounds, 578. pp. 202-207. ISSN 0925-8388

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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

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IITH Creators:
IITH CreatorsORCiD
Item Type: Article
Uncontrolled Keywords: Bulk modulus; Density functional theory; High-pressure X-ray diffraction; Jahn-Teller effect; Phase transition; Synchrotron radiation
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 25 Nov 2014 04:14
Last Modified: 14 Aug 2017 09:03
URI: http://raiith.iith.ac.in/id/eprint/930
Publisher URL: https://doi.org/10.1016/j.jallcom.2013.05.123
OA policy: http://www.sherpa.ac.uk/romeo/issn/0925-8388/
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