Prediction of a stable post-post-perovskite structure from first principles

Changsong Xu, Bin Xu, Yurong Yang, Huafeng Dong, Artem R. Oganov, Shanying Wang, Wenhui Duan, Binglin Gu, L. Bellaiche

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


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.

Original languageEnglish
Article number020101
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number2
Publication statusPublished - 15 Jan 2015
Externally publishedYes


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