Abstract
We extract a variable from electron orbitals and energies 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 dictates material's true ground-state structure. We propose using Wannier functions to extract concealed variables such as both for material structure prediction and for high-throughput approaches.
- Received 6 June 2017
DOI:https://doi.org/10.1103/PhysRevMaterials.2.053606
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