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Superconducting hydrides under pressure
Chris J. Pickard, Ion Errea, Mikhail I. Eremets
The measurement of superconductivity at above 200K in compressed samples of hydrogen sulfide and lanthanum hydride at 250K is reinvigorating the search for conventional high temper…
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
Aleks Reinhardt, Chris J. Pickard, Bingqing Cheng
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searchin…
Evidence for supercritical behavior of high-pressure liquid hydrogen
Bingqing Cheng, Guglielmo Mazzola, Michele Ceriotti
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme condi…
Nuclear magnetic resonance spectroscopy as a dynamical structural probe of high pressure hydrogen
Bartomeu Monserrat, Sharon E. Ashbrook, Chris J. Pickard
An unambiguous crystallographic structure solution for the observed phases II-VI of high pressure hydrogen does not exist due to the failure of standard structural probes at extrem…
Hyperspatial optimisation of structures
Chris J. Pickard
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the opt…
Stone-Wales graphene: A Two Dimensional Carbon Semi-Metal with Magic Stability
HengChuang Yin, Xizhi Shi, Chaoyu He +7
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calcu…