Structural, elastic, and electronic properties of MgB₂C₂ under pressure from first‐principles calculations

Abstract

First-principles calculations using the projected augmented plane wave method have been performed to investigate the structural, elastic, and electronic properties of MgB 2 C 2 under different pressures. The results indicate that the ternary compound MgB 2 C 2 remains mechanically stable under pressure ranging from 0 to 50 GPa. Elastic analysis is performed, and it is found that MgB 2 C 2 always shows obvious intrinsic brittleness under pressure, although there is an increasing trend of ductility, both from B H /G H and ν H , with increasing pressure. (100), (010), and (1 10) planes show