Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods.

  title={Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods.},
  author={Pablo Rivero and Claudio Cazorla},
  journal={Physical chemistry chemical physics : PCCP},
  volume={18 44},
  • P. Rivero, C. Cazorla
  • Published 31 August 2016
  • Materials Science, Physics, Medicine
  • Physical chemistry chemical physics : PCCP
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and magnetic changes as its content of oxygen is decreased. We considered both bulk and epitaxial thin film geometries. In the bulk case, we found that a tetragonal P4/mbm phase with moderate Jahn-Teller distortions and a c/a ratio of is consistently predicted to have… 
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