High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4: An experimental and theoretical study

A. Waśkowska, Leif Gerward, J. Staun Olsen, A. Svane, G. Vaitheeswaran, V. Kanchana

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Abstract

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.

Original languageEnglish
JournalJournal of Alloys and Compounds
Volume578
Pages (from-to)202-207
ISSN0925-8388
DOIs
Publication statusPublished - 2013

Keywords

  • High-pressure X-ray diffraction
  • Synchrotron radiation
  • Density functional theory
  • Bulk modulus
  • Phase transition
  • Jahn–Teller effect

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