High-Pressure Phases and Properties of the Mg₃Sb₂ Compound.

ABSTRACT: Pressure always plays an important role in influencing the structure configuration and electronic properties of materials. Here, combining density function theory and structure prediction algorithm, we systematically studied the Mg₃Sb₂ system from its phase transition to thermodynamic and electronic properties under high pressure. We find that two novel phases, namely Cm and C2/m, are stable under high pressure. Calculation results of phonon dispersions showed that both novel phases have no imaginary frequency, which indicates that the novel phases are thermodynamically stable. Due to the larger ionic radius of Sb compared to N, P, and As elements, the Mg₃Sb₂ compound shows a different electronic property at high pressure. Th

SUBMITTER: Ding S 

PROVIDER: S-EPMC7745450 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature