Metal-to-Semiconductor Transition and Electronic Dimensionality Reduction of Ca₂N Electride under Pressure.

ABSTRACT: The discovery of electrides, in particular, inorganic electrides where electrons substitute anions, has inspired striking interests in the systems that exhibit unusual electronic and catalytic properties. So far, however, the experimental studies of such systems are largely restricted to ambient conditions, unable to understand their interactions between electron localizations and geometrical modifications under external stimuli, e.g., pressure. Here, pressure-induced structural and electronic evolutions of Ca₂N by in situ synchrotron X-ray diffraction and electrical resistance measurements, and density functional theory calculations with particle swarm optimization algorithms are reported. Experiments and computation are combined to reveal that under compression, Ca₂

SUBMITTER: Tang H 

PROVIDER: S-EPMC6247025 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature