First-principles calculations of structural, elastic and electronic properties of Nb2SnC under pressure

The structural, elastic and electronic properties of Nb2SnC under pressure were investigated by using first-principles plane-wave pseudo-potential density functional theory within the generalized gradient approximation (GGA). We find that the compressibility along the c-axis was lower than along the a-axis for pressures lower than 4 GPa, while the elastic constants, elastic modulus and the Debye temperature θD of Nb2SnC increase monotonically as the pressure increases. Finally, the density of states (DOS) at the Fermi level decreases with increasing pressure, due to the decrease of the contribution of Nb 4d states at the Fermi level.