Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure

First-principles calculations are performed to investigate the structural, elastic, and electronic properties of the Mo3.46B12 under pressure based on the generalized gradient approximation (GGA) proposed by Perdew-Wang (PW91). The initial results show that the optimized lattice parameters at a pressure of zero GPa are in good agreement with the experimental and other theoretical results. The effect of high pressure on the crystal structure reveals that the compression along the c-axis is stronger than along the a-axis. We find that the elastic constants, elastic modulus, hardness, and Debye temperature ((D)) increase and the Gruneisen parameter () decreases due to stiffening of the crystal structure under pressure. Consequently, the structure is mechanically stable, brittle, and elastically anisotropic. Finally, the density of states at Fermi level N(E-F) decreases under pressure due to decreasing of the B 2p states.