6 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…
Structural and Vibrational Properties of DSe from First Principles: Anharmonic Quantum and Isotope Effects
Wenjie Ma, Yao Ma, Mi Pan +2
Hydrogen-rich superconductors have garnered considerable interest following the discovery of hot superconductivity in high pressure HS, reviving prospects for room temperature…
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.…
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…
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…