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American Physical Society, Physical review B, 7(81)

DOI: 10.1103/physrevb.81.075202

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Lattice dynamics ofYVO4at high pressures

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We report an experimental and theoretical lattice-dynamics study of yttrium orthovanadate (YVO4) up to 33 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the zircon phase are observed up to 7.5 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected, and Raman-active modes in the scheelite structure are observed up to 20 GPa, where a reversible second-order phase transition occurs. Our ab initio total-energy calculations support that the second-order phase transition in YVO4 is from the scheelite to the monoclinic M-fergusonite structure. The M-fergusonite structure remains up to 33 GPa and on pressure release the sample reverts back to the metastable scheelite phase. Raman- and IR-mode symmetries, frequencies, and pressure coefficients in the zircon, scheelite, and M-fergusonite phases are discussed.