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PrVO4 under High Pressure: Effects on Structural, Optical, and Electrical Properties.

Enrico Bandiello1, Catalin Popescu2, Estelina Lora da Silva3,4

  • 1Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain.

Inorganic Chemistry
|December 9, 2020
PubMed
Summary

High pressure transforms Praseodymium Vanadate (PrVO4) from zircon to monazite structure around 6 GPa. This irreversible transition causes a volume collapse and significantly alters electronic properties, including band gap and resistivity.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Crystallography

Background:

  • Rare-earth vanadates exhibit complex phase behaviors under extreme conditions.
  • Understanding structural transitions is crucial for predicting material properties.

Purpose of the Study:

  • To systematically characterize the high-pressure phase behavior of Praseodymium Vanadate (PrVO4).
  • To investigate the impact of pressure on the electronic properties of PrVO4.

Main Methods:

  • High-pressure experiments up to 24 GPa.
  • X-ray diffraction and Raman spectroscopy.
  • Optical-absorption and resistivity measurements.
  • Density functional theory simulations.

Main Results:

  • PrVO4 undergoes a zircon to monazite transition at ~6 GPa (irreversible, 9.6% volume collapse).
  • A second reversible transition to a BaWO4-II type structure occurs above 14 GPa.
  • The zircon-monazite transition leads to band gap collapse and resistivity decrease.
  • Axial and bulk compressibility of all phases were determined.

Conclusions:

  • The monazite phase of PrVO4 is a metastable polymorph.
  • Pressure-induced electronic property changes are linked to structural transitions.
  • Experimental and theoretical findings provide a comprehensive understanding of PrVO4 under compression.