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|Title:||Location of excess oxygen atoms in HgBa2CaCu2O6+δ||Authors:||Zhang, X.
|Issue Date:||10-May-1996||Citation:||Zhang, X.,Xu, S.Y.,Ong, C.K. (1996-05-10). Location of excess oxygen atoms in HgBa2CaCu2O6+δ. Physica C: Superconductivity and its Applications 262 (1-2) : 13-20. ScholarBank@NUS Repository.||Abstract:||We have developed a set of interatomic potentials for the simulation of HgBa2CaCu2O6+δ (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 energetically favorable oxygen interstitial position is (1/2, 1/2, 0), i.e. the O(3) site, whereas for Hg-1212 with partial replacement of Hg by Cu, the most likely oxygen interstitial position is (1/2, 0, z = 0.049), i.e. the O(4) site. Both our results are in good agreement with the experimental results. We also discussed the possible replacement of Hg by Cu.||Source Title:||Physica C: Superconductivity and its Applications||URI:||http://scholarbank.nus.edu.sg/handle/10635/97091||ISSN:||09214534|
|Appears in Collections:||Staff Publications|
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