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Novel electronic structures in elements under high pressure

An electride structure in an element at high pressure.

We used ’Ab initio random structure searching’ to study novel electronic structures in elements under extreme pressure. At multi-TPa pressures, certain elements are found to adopt an electride structure where valence electrons pile up in the interstitial regions. This signals a  breakdown of the nearly free electron model and necessitates an alternative theoretical description.

The work was carried out under the supervision of Professor Richard Needs and Professor Chris Pickard. Calculations were carried out on the Cambridge High Performance Computing Cluster Darwin.