644 citations · 3k across the 76 of their papers we have counts for
8 papers · 1 filter
Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
Maxime Markov, Louis Alaerts, Henrique P. C. Miranda +7
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. He…
Visualizing Temperature-Dependent Phase Stability in High Entropy Alloys
Daniel Evans, Jiadong Chen, Geoffroy Hautier +1
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs tha…
Structure motif centric learning framework for inorganic crystalline systems
Huta R. Banjade, Sandro Hauri, Shanshan Zhang +4
Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for mat…
Combining phonon accuracy with high transferability in Gaussian approximation potential models
Janine George, Geoffroy Hautier, Albert P. Bartók +2
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodol…
Boron phosphide as a \emph{p}-type transparent conductor: optical absorption and transport through electron-phonon coupling
Viet-Anh Ha, Bora Karasulu, Ryo Maezono +5
Boron phosphide has recently been identified as a potential high hole mobility transparent conducting material. This promise arises from its low hole effective masses. However, BP…
MODNet -- accurate and interpretable property predictions for limited materials datasets by feature selection and joint-learning
Pierre-Paul De Breuck, Geoffroy Hautier, Gian-Marco Rignanese
In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice…
Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi +6
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpo…
Electron-Phonon Beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids
Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi +6
We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long…