5 papers
How reproducible are first-principles simulations of liquid water?
Niamh ONeill, Benjamin X. Shi, William J. Baldwin +5
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with f…
First-principles evidence for conventional superconductivity in a quasicrystal approximant
Pedro N. Ferreira, Roman Lucrezi, Sangmin Lee +7
Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments…
Metastability and high-Tc superconductivity in A15-type ternary hydride YSbH6 at moderate pressure
Maélie Caussé, Kieran Bozier, Peter I. C. Cooke +2
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exh…
Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
Eva Kogler, Mihir R. Sahoo, Chia-Nien Tsai +10
Niobium nitride (NbN) is renowned for its exceptional mechanical, electronic, magnetic, and superconducting properties. The ideal 1:1 stoichiometric -NbN cubic phase, however,…
Prediction and Synthesis of MgPtH: A Metallic Complex Transition Metal Hydride Stabilized at Ambient Pressure
Wencheng Lu, Michael J. Hutcheon, Mads F. Hansen +13
The low-pressure stabilization of superconducting hydrides with high critical temperatures (s) remains a significant challenge, and experimentally verified superconducting hyd…