Location of excess oxygen atoms in HgBa2CaCu2O6+δ

✍ Scribed by X. Zhang; S.Y. Xu; C.K. Ong

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 525 KB
• Volume: 262
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(96)00187-6

✦ Synopsis

We have developed a set of interatomic potentials for the simulation of HgBa2CaCu206+ ~ (Hg-1212). These potentials can be used to reproduce the structure of Hg-1212 with a discrepancy in lattice parameter of less than 0.3% and a discrepancy in bond length of less than 1%. Using atomistic simulation techniques, we investigated the possible position of excess oxygen atoms in Hg-1212. We found that for Hg-1212, without partial replacement of Hg by Cu, the most 0), i.e. the 0(3) site, whereas for Hg-1212 with partial energetically favorable oxygen interstitial position is (½, ~, replacement of Hg by Cu, the most likely oxygen interstitial position is (½, 0, z = 0.049), i.e. the 0(4) site. Both our results are in good agreement with the experimental results. We also discussed the possible replacement of Hg by Cu.