BARC/PUB/2017/0318

 
 

ScVO4 under non-hydrostatic compression: A new metastable polymorph

 
     
 
Author(s)

Garg, A. B.; Errandonea, D.; Rodriguez-Hernandez, P.; Munoz, A.
(HP&SRPD)

Source

Journal of Physics Condensed Matter, 2017. Vol. 29 (5): pp. 1-12: Article no. 055401

ABSTRACT

The high-pressure (HP) behaviour of scandium vanadate (ScVO4) is investigated under non-hydrostatic compression. The compound is studied by means of synchrotron-based powder x-ray diffraction (XRD) and optical-absorption techniques. The occurrence of a non-reversible phase transition is detected. The transition is from the zircon structure to the fergusonitetype structure and takes place around 6 GPa with nearly 10% volume discontinuity. XRD measurements on the pressure cycled sample confirm for the first time that the fergusonitetype ScVO4 can be recovered as the metastable phase at ambient conditions. Raman spectroscopic measurements verify the metastable phase to be of a fergusonite-type phase. Theoretical calculations also corroborate the experimental findings. The fergusonite phase is found to be stiffer than the ambient-pressure zircon phase, as indicated by the observed experimental and theoretical bulk moduli. The optical properties and lattice-dynamics calculation of the fergusonite ScVO4 are discussed. At ambient pressure the band gap of the zircon (fergusonite)-type ScVO4 is 2.75 eV (2.3 eV). This fact suggests that the novel metastable polymorph of ScVO4 can have applications in green technologies; for instance, it can be used as photocatalytic material for hydrogen production by water splitting.

 
 
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