Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.

The results show that in ab initio method the choice of pseudopotential has great influence, and different basis function leads to different lattice constant in si material.

The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.