9 papers
Anharmonicity and Nonadiabaticity in Hydride Superconductors
Shashi B. Mishra, Francesco Belli, Eva Zurek +1
We study superconductivity in representative hydrides using anharmonic phonons, electron-phonon vertex corrections, and full-bandwidth Eliashberg theory. The high-pressure binary h…
Metal Atom (Dis)Order and Superconductivity in YCaH () High-Pressure Superhydrides
Masashi W. Kimura, Seong Won Jang, Nisha Geng +1
High-pressure superhydrides have attracted much attention due to their high superconducting critical temperatures (s). Herein, density functional theory (DFT) calculati…
Refining Tc Prediction in Hydrides via Symbolic-Regression-Enhanced Electron-Localization-Function-Based Descriptors
Francesco Belli, Sean Torres, Julia Contreras-Garcìa +1
Hydrogen-based materials are able to possess extremely high superconducting critical temperatures, \tc s, due to hydrogen's low atomic mass and strong electron-phonon interaction.…
Theoretical Predictions of MB5N5: Atom-Stuffed Boronitride Clathrate Cages Derived from the High-Pressure Superhydride
Nisha Geng, Giacomo Scilla, Eva Zurek
This study investigates 198 MX5Y5 (X, Y = B, C, or N) clathrate-like structures derived from MH10 superhydrides using high-throughput Density Functional Theory (DFT) geometry optim…
A chemical bonding based descriptor for predicting the impact of quantum nuclear and anharmonic effects on hydrogen-based superconductors
Francesco Belli, Eva Zurek, Ion Errea
Quantum nuclear effects (QNEs) can significantly alter a material's crystal structure and phonon spectra, impacting properties such as thermal conductivity and superconductivity. H…
Efficient Modelling of Anharmonicity and Quantum Effects in PdCuH with Machine Learning Potentials
Francesco Belli, Eva Zurek
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stocha…