摘要
The effects of high pressure on structure, elastic and electronic properties of the intermetallic MgzPb 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.
The effects of high pressure on structure, elastic and electronic properties of the intermetallic MgzPb 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.
基金
Funded by the National Natural Science Foundation of China (No.50871049)
the National High-Tech Research and Development Program of China (863 Program) (No.2009AA03Z512)
