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American Physical Society, Physical review B, 22(81), 2010

DOI: 10.1103/physrevb.81.224115

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High-pressure structural phase transitions inCuWO4

This paper is available in a repository.
This paper is available in a repository.

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Abstract

We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-dynamics calculations. Experiments provide evidence that a structural phase transition takes place at 10 GPa from the low-pressure triclinic phase (P1) to a monoclinic wolframite-type structure (P2/c). Calculations confirmed this finding and indicate that the phase transformation involves a change in the magnetic order. In addition, the equation of state for the triclinic phase is determined: V = 132.8(2) ³, B = 139(6) GPa, and B = 4. Furthermore, experiments under different stress conditions show that nonhydrostatic stresses induce a second phase transition at 17 GPa and reduce the compressibility of CuWO, B = 171(6) GPa. The pressure dependence of all Raman modes of the triclinic and high-pressure phases is also reported and discussed.