First-principles study of atom doping

The crystal structures of H, N, O and He atoms in Al metal are studied by using the first-principles calculation method based on the density functional theory. The site occupations of H, O, N and He atoms at the interstitials of the Al lattice are discussed by means of crystal structure and formation energy, and the electronic structures of Al are analyzed by density of states, charge density and charge population. The results show that H, O and N atoms are in the tetrahedral interstice, whereas He atom is more stable in the octahedral interstice of Al metal. (paper)