Energetics of oxygen-octahedra rotations in perovskite oxides from first principles

  title={Energetics of oxygen-octahedra rotations in perovskite oxides from first principles},
  author={Peng Jen Chen and Mathieu N. Grisolia and Hong Jian Zhao and O. E. Gonz{\'a}lez-V{\'a}zquez and Laurent Bellaiche and Manuel Bibes and Banggui Liu and Jorge {\'I}{\~n}iguez},
  journal={Physical Review B},
We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g., conductive, magnetic) properties. Based on an analytical form of the relevant potential energy surface, we discuss the conditions for the stability of polymorphs presenting different tilt patterns, and obtain numerical results for a collection of thirty-five… 

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