Optimal migration path of Ag in HfO2: A first-principles study*
Dai Yue-Hua†a), Chen Zhena), Jin Boa), Li Ninga), Li Xiao-Fengb)
       
Smaller balls represent the O atoms, middling balls denote the Ag atoms, and bigger balls refer to the Hf atoms. (a) A supercell (2×2×2) containing 100 atoms with four Ag atoms in each of four unit cell at the symmetrical site 1. (b) The thermal motion position coordinates of Ag atom at the position 1 after sufficient relaxation of the structure. A cluster refers to the corresponding thermal motion position coordinates of one Ag.