Cu₂O behavior under pressure: an ab initio study.

  title={Cu₂O behavior under pressure: an ab initio study.},
  author={Pietro Cortona and Mouniya Mebarki},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  volume={23 4},
We have performed density-functional theory calculations for three crystallographic phases (cuprite, CdI(2), and CdCl(2)) of the cuprous oxide by using both the local-density approximation (LDA) and the Perdew-Burke-Ernzerhof generalized-gradient approximation. The latter gives a very good description of the properties of the cuprite phase at room… CONTINUE READING