The structural stability and physical properties of CrVO4 under compression were studied by X-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, and ab initio calculations up to 10 GPa. High-pressure X-ray diffraction and Raman measurements show that CrVO4 undergoes a phase transition from the ambient pressure orthorhombic CrVO4-type structure (Cmcm space group, phase III) to the high-pressure monoclinic CrVO4-V phase, which is proposed to be isomorphic to the wolframite structure. Such a phase transition (CrVO4-type → wolframite), driven by pressure, also was previously observed in indium vanadate. The crystal structure of both phases and the pressure dependence in unit-cell parameters, Raman-active modes, resistivity, and electronic band gap, are reported. Vanadium atoms are sixth-fold coordinated in the wolframite phase, which is related to the collapse in the volume at the phase transition. Besides, we also observed drastic changes in the phonon spectrum, a drop of the band-gap, and a sharp decrease of resistivity. All the observed phenomena are explained with the help of first-principles calculations.
Autori: | ||
Data di pubblicazione: | 2020 | |
Titolo: | High-pressure characterization of multifunctional CrVO4 | |
Rivista: | JOURNAL OF PHYSICS. CONDENSED MATTER | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1088/1361-648X/ab9408 | |
Volume: | 32 | |
Appare nelle tipologie: | 2.1 Articolo su rivista |