A novel stable crystal structure is discovered in a variety of ABO3,ABF3, and A2O3 compounds, via the use of first principles. This novel structure appears under hydrostatic pressure, and can be considered to be a post-post-perovskite phase. It provides a successful solution to experimental puzzles in important systems and is characterized by one-dimensional channels linked by a group of two via edge-sharing oxygen/fluorine octahedra. Such organization automatically results in anisotropic elastic properties and new magnetic arrangements. Depending on the system of choice, this post-post-perovskite structure also possesses electronic band gaps ranging from zero to ≃10eV being direct or indirect in nature.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 15 Jan 2015|