625 citations · 1.9k across the 61 of their papers we have counts for
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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…
Detectability of core level crossing and electronic topological transformations: the case of Osmium
Gavin Armstrong Woolman, Graeme J. Ackland
Osmium, the least compressible metal, has recently been observed to undergo abrupt changes in the c/a ratio at extreme pressures. These are claimed to provide evidence for two unus…
Calculating the Raman Signal Beyond Perturbation Theory for a Diatomic Molecular Crystal
Peter I. C. Cooke, Ioan B. Magdău, Graeme J. Ackland
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We…
Isotope quantum effects in the metallization transition in liquid hydrogen
Sebastiaan van de Bund, Heather Wiebe, Graeme J. Ackland
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show t…
Non-existence of the s-f transition in structures of solid gadolinium at pressure
Qingchen Li, Hossein Ehteshami, Keith Munro +2
Gadolinium has long been believed to undergo a high pressure phase transition with a volume collapse around 5%. Theoretical explanations have focused on the idea of electrons trans…
Phase behaviour of the quantum Lennard-Jones solid
Heather Wiebe, Tom L. Underwood, Graeme J. Ackland
The Lennard-Jones potential is perhaps one of the most widely-used models for the interaction of uncharged particles, such as noble gas solids. The phase diagram of the classical L…