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

Article

关键词: CRYSTAL-STRUCTURE PREDICTION;    AUGMENTED-WAVE METHOD;    EARTHS D''-LAYER;    NAMGF3 NEIGHBORITE;    PHASE-TRANSITION;    LOWER MANTLE;    MGSIO3;    COMPRESSIBILITY;    STABILITY;    CAPTO3;   

DOI  :  10.1103/PhysRevB.91.020101

来源: SCIE

【 摘 要 】

A novel stable crystal structure is discovered in a variety of ABO(3), ABF(3), and A(2)O(3) 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 similar or equal to 10eV being direct or indirect in nature.

【 授权许可】

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