Design thermoelectric materials by first principles calculation

The primary characteristic of the first principle calculation is that it is not required to enter any empirical parameters in the whole computing process. The lattice potential field in the density functional calculation is given by the lattice parameters and the atoms in the lattice. The initial structure is often derived from experimental measurements or ideal geometry structure, which can only be used as a reference for further calculation. Then，the lattice structure parameter can be optimize carefully. The density functional theory calculation software package contains a molecular dynamics module, which can be used to optimize the structure parameters of the crystal. Then get the charge density and use it to calculate the physical properties of thermoelectric materials. First principles calculations provides an effective reference for the experimental study of thermoelectric materials.