M.J. Peng

Calculated structure, elastic and electronic properties of Mg2Pb at high pressure

The effects of high pressure on structure, elastic and electronic properties of the intermetallic Mg2Pb were calculated by the first-principles plane wave pseudo-potential method in the scheme of density functional theory (DFT) within the generalized gradient approximation. The elastic constants and Debye temperature obtained at 0 GPa are in good agreement with the available experiment data and other theoretical results. The electronic properties calculated suggest that the electronic density of states (DOS) at the Fermi level decreases under high pressure.