What can one learn about material structure given a single first-principles calculation?

Abstract

We extract a variable $X$ from electron orbitals ${\Psi }_{n\mathbf{k}}$ and energies $E_{n\mathbf{k}}$ in the parent high-symmetry structure of a wide range of complex oxides: perovskites, rutiles, pyrochlores, and cristobalites. Even though calculation was done only in the parent structure, with no distortions, we show that $X$ dictates material's true ground state structure. We propose using Wannier functions to extract concealed variables such as $X$ both for material structure prediction and for high-throughput approaches.

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Big Data of Materials Science - Critical Role of the Descriptor
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Exponential localization of Wannier functions in insulators
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Real-space study of the optical absorption in alternative phases of silicon

Cited by in corpus (1)

• Automated high-throughput Wannierisation