Optimal migration path of Ag in HfO2: A first-principles study |
The barrier sites of Ag atom along the five paths. Smaller balls represent O atoms, bigger balls denote the Hf atoms and middling balls refer to the Ag atoms. For each of paths A , B , C , and D , site 1 on the left, site 2, and site 1 on the right are the initial site, transition site and final site of Ag atom, respectively. For path E, site 1 on the left, site 2, and site 3 on the right are the initial site, transition site and final site of Ag atom, respectively. |