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Cu₂O behavior under pressure: an ab initio study.

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  • 1Laboratoire Structure, Propriétés et Modélisation des Solides, UMR 8580, École Centrale Paris, Grande Voie des Vignes, F-92295 Chatenay-Malabry, France. pietro.cortona@ecp.fr

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PubMed
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Density-functional theory calculations reveal cuprous oxide transitions to the CdI(2) phase at 10 GPa. This phase remains stable up to 20 GPa, with the cuprite phase showing instability before the transition.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Cuprous oxide (Cu(2)O) exists in multiple crystallographic phases.
  • Understanding phase transitions under pressure is crucial for material applications.

Purpose of the Study:

  • Investigate the structural and elastic properties of cuprous oxide phases.
  • Determine the pressure-induced phase transition in Cu(2)O.
  • Analyze the stability of different Cu(2)O phases under pressure.

Main Methods:

  • Density-functional theory (DFT) calculations.
  • Local-density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA).
  • Calculation of bulk modulus, elastic constants, and Gibbs free energy.

Main Results:

  • PBE-GGA accurately describes the cuprite phase properties at room temperature.
  • A phase transition from cuprite to CdI(2) phase occurs at 10 GPa (7 GPa in LDA).
  • The CdI(2) phase exhibits the lowest Gibbs energy up to 20 GPa.
  • The cuprite phase becomes unstable to trigonal deformations before the phase transition.

Conclusions:

  • The CdI(2) phase is the most stable under high pressure (up to 20 GPa).
  • DFT calculations provide accurate predictions for cuprous oxide properties and phase transitions.
  • Understanding mechanical instabilities is key to predicting material behavior under stress.