143 citations · 290 across the 6 of their papers we have counts for
6 papers
Enhanced Coulomb pseudopotentials in high-pressure hydrides from first principles
Kieran Bozier, Chris J. Pickard
In the Eliashberg theory of superconductivity, Coulomb interactions oppose the phonon-mediated attraction and suppress the superconducting critical temperature . Ho…
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…
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, i…
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…
Complex low energy tetrahedral polymorphs of group IV elements from first-principles
Chaoyu He, Xizhi Shi, S. J. Clark +6
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structu…