Prediction of pressure-induced phase transformations in Mg₃As₂.

ABSTRACT: Pressure is a fundamental tool that can induce structural and electronic transformations, which is helpful to search for exotic materials not accessible at ambient conditions. Here, we have performed an extensive structural study on cubic Mg₃As₂ in a pressure range of 0-100 GPa by using a combination of structure predictions and first-principle calculations. Interestingly, two novel structures with space groups C2/m and P1̄ were uncovered that become energetically most stable at pressures of 12 GPa and 30 GPa, respectively. Phonon dispersions demonstrate that the three phases are dynamically stable in their respective low-enthalpy pressure ranges. The electronic calculations show that Mg₃As₂ keeps semiconductor properties at

SUBMITTER: Yang K 

PROVIDER: S-EPMC9073854 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature