Structural, elastic and electronic properties of MgB2C2 under pressure
from first-principles calculations
Abstract
First principles calculations by using of projected augmented plane-wave
method have been performed to investigate the structural, elastic and
electronic properties of MgB2C2 under different pressures. The results
indicate that the ternary compound of MgB2C2 remains mechanically stable
under pressure ranging from 0 to 50 GPa. Elastic analysis is performed
and it is found that MgB2C2 always shows obvious intrinsic brittleness
under pressure, although an increasing trend of the ductility both from
BH/GH and vH with increasing pressure. (100), (010) and (1-10) 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 order of planes (1-10)-(100)-(010)
under the same pressure.