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First-Principles Supercell Calculations of Small Polarons with Proper Account for Long-Range Polarization Effects
Sebastian Kokott, Sergey V Levchenko, Patrick Rinke +1
We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analy…
SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
Runhai Ouyang, Stefano Curtarolo, Emre Ahmetcik +2
The lack of reliable methods for identifying descriptors - the sets of parameters capturing the underlying mechanisms of a materials property - is one of the key factors hindering…
Insightful classification of crystal structures using deep learning
A. Ziletti, D. Kumar, M. Scheffler +1
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a cru…
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking
Amrita Bhattacharya, Christian Carbogno, Bodo Boehme +3
The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied as function of filling the cages with K and Ba atoms using density-functional theory. Our anal…