Detection of High-Pressure Electride Phases with X-ray Diffraction: A First Principles Analysis

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 in the x-ray diffraction experiments. We have used first-principles calculations to quantify detectable changes in the x-ray scattering patterns of high pressure electrides. A comparison of the electron localization function and the first principles charge density to corroborate the nature and extent of interstitial electron localization will be discussed as well.