30 citations · 36 across the 12 of their papers we have counts for
12 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…
Quantum Anharmonic Effects on the Superconductivity of I-43m CH4-H3S at High Pressures: a First-Principles Study
Pugeng Hou, Francesco Belli, Tiange Bi +2
Making use of first-principles calculations we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of I-43m CH…
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…
Superconductivity in Dilute Hydrides of Ammonia under Pressure
Xiaoyu Wang, Nisha Geng, Kyla de Villa +2
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become…
Quantum Stabilization and Flat Hydrogen-based Bands of Nitrogen-doped Lutetium Hydride
Adam Denchfield, Francesco Belli, Eva Zurek +2
We explore electronic and structural properties of Fmm Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibl…
Phase Boundaries, Isotope Effect and Superconductivity of Lithium Under Hydrostatic Conditions
Stefano Racioppi, Iren Saffarian-Deemyad, William Holle +6
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7…
Superconductivity in CH4 and BH4- Containing Compounds Derived from the High-Pressure Superhydrides
Nisha Geng, Katerina P. Hilleke, Francesco Belli +2
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries th…
On the Electride Nature of Na-hP4
Stefano Racioppi, Christian V. Storm, Malcolm I. McMahon +1
Early quantum mechanical models suggested that pressure drives solids towards free-electron metal behavior where the ions are locked into simple close-packed structures. The predic…