176 citations · 574 across the 14 of their papers we have counts for
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Predicted Complex Lithium Phases at Terapascal Pressures
Jack Whaley-Baldwin, Miguel Martinez-Canales, Chris J. Pickard
We investigate the pressure-temperature (-) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and…
Breaking the H2 chemical bond in a crystalline environment
Miriam Marqués, Miriam Pena Alvarez, Miguel Martinez-Canales +1
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or ato…
Structure and vibrational properties of methane up to 71 GPa
Maxim Bykov, Elena Bykova, Chris J. Pickard +4
Single-crystal synchrotron X-ray diffraction, Raman spectroscopy, and first principles calculations have been used to identify the structure of the high-pressure (HP) phase of mole…
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…
The Icosahedral (H Supermolecule
Graeme J. Ackland, Jack Binns, Ross Howie +1
We investigate a range of possible materials containing the supermolecular form of hydrogen comprising 13 hydrogen molecules arranged in an icosahedral arrangement. This supermolec…
Helium-iron compounds at terapascal pressures
Bartomeu Monserrat, Miguel Martinez-Canales, Richard J. Needs +1
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms sta…