Prediction of a Stable Post-Post-Perovskite Structure from First Principles

Abstract

A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of first principles. This novel structure appears under hydrostatic pressure, and is the first "post-post-perovskite" phase to be found. It provides a successful solution to experimental puzzles in important systems, and is characterized by one-dimensional chains linked by group of two via edge-sharing oxygen/fluorine octahedra. Such unprecedented 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 ~ 10 eV being direct or indirect in nature, which emphasizes its "universality" and its potential to have striking, e.g., electrical or transport phenomena.

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Engineering multiferroism in CaMnO${}_3$
• First-Principles study of vibrational and non-collinear magnetic properties of the perovskite to post-perovskite pressure transition of NaMnF3
• Prediction of a new potential high-pressure structure of FeSiO${}_3$

Cited by in corpus (1)

• NaZnF3 as a low-pressure analogue of MgSiO3