The study of nickel impurity segregation on LSNT perovskite open surfaces by means of ab initio molecular dynamics

In this paper, the segregation of Ni impurity on open surfaces doped strontium titanate perovskite is investigated by means ab initio molecular dynamics method based density functional theory and applied to a model periodic cell with stoichiometry La 0.5 Sr TiO 3 (LST).The performed studies are recent experimental observations atoms their tendency form clusters at boundaries defect structure 0.2 0.7 0.1 Ti 0.9 O 3-δ (LSNT) perovskite. The results first-principles calculations energy showed that does actively segregate toward surfaces. It was found during segregation, nickel leave crystal volume surface rise above its upper layer. Thus, obtained confirm data formation LSNT