Optimal migration path of Ag in HfO2: A first-principles study*
Dai Yue-Hua†a), Chen Zhena), Jin Boa), Li Ninga), Li Xiao-Fengb)
       
(a) Smaller balls represent O atoms, middling balls denote the Ag atoms and bigger balls denote the Hf atoms. A supercell (2×2×2) containing 100 atoms with four Ag in each of four unit cells at position 3. (b) Thermal motion position coordinates of Ag atoms at the position 3 after sufficient relaxation of the structure. A cluster refers to the corresponding thermal motion position coordinates of one Ag atom.