Structural, elastic, and electronic properties ofMgB2C2under pressure from first-principles calculations

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 fromB(H)/G(H)and nu(H), with increasing pressure. (100), (010), and (11 over bar 0) planes show strong anisotropy, and the degree of anisotropy decreases with increasing pressure; in the meantime, it is interesting to find that the degree of anisotropy is reduced in the following order of planes 11 over bar 0 -> 100 -> 010under the same pressure.