Abstract
A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the structural and lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende AlAs, rocksalt AlAs and NiAs-AlAs. The elastic parameters of the zinc-blende AlAs, rocksalt AlAs and NiAs- AlAs were calculated. We also calculate the phase transition pressures between different phases. Our results are satisfactory. Our results are consistent with other results.
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