Nature of high-pressure electride phases and their possible detection with x-ray diffraction

The direct experimental detection of high pressure electride phases of matter is a challenging problem. It was suggested that the interstitial localization of valence electrons - a signature of the electride phase - could be detected using x-ray diffraction experiments. Using first-principles calculations we have studied the change in the features of underlying physical quantities such as electronic charge density. We have obtained structure factor from the high pressure electronic charge density to quantify detectable changes in the x-ray scattering pattern. We have also compared the electron localisation function and the first principles charge density to corroborate the nature and extent of interstitial electron localisation.