Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0022-3697(99)00027-X
DC FieldValue
dc.titleSimilarity of structural changes in HgBa2CuO4+δ induced by extra oxygen and by high pressure
dc.contributor.authorZhang, X.
dc.contributor.authorLu, W.H.
dc.contributor.authorOng, C.K.
dc.date.accessioned2014-10-16T09:40:56Z
dc.date.available2014-10-16T09:40:56Z
dc.date.issued1999-10
dc.identifier.citationZhang, X., Lu, W.H., Ong, C.K. (1999-10). Similarity of structural changes in HgBa2CuO4+δ induced by extra oxygen and by high pressure. Journal of Physics and Chemistry of Solids 60 (10) : 1675-1682. ScholarBank@NUS Repository. https://doi.org/10.1016/S0022-3697(99)00027-X
dc.identifier.issn00223697
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/97923
dc.description.abstractThe structural changes in HgBa2CuO4+δ (Hg-1201) induced by the extra oxygen atoms in the Hg plane and by high pressure were investigated using computer simulation techniques. Without partial replacement of Hg by Cu, the most favorable oxygen interstitial position is the O3 site (0.5, 0.5, 0), while with partial replacement of Hg by Cu, the extra oxygen atom can be located at the O4 site (0.5,0,0.087). These results agree excellently with experimental results. Under high pressure, the Cu-O2 bond is compressed much more and the Hg-O2 bond is compressed much less compared with the unit cell in the c direction. The Ba-O2 interlayer distance is found to have the largest compressibility, four times as much as that of the lattice parameter c. The Ba-O2 interlayer distance becomes zero at 87 GPa, implying occurrence of structural transition. Our simulation found the structural changes induced by O3 oxygen and by high pressure are similar: the Cu-O2 bond and Ba-O2 interlayer distance are shortened while the Hg-O2 bond is relatively elongated. This result agrees with the experimental result.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/S0022-3697(99)00027-X
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/S0022-3697(99)00027-X
dc.description.sourcetitleJournal of Physics and Chemistry of Solids
dc.description.volume60
dc.description.issue10
dc.description.page1675-1682
dc.description.codenJPCSA
dc.identifier.isiut000082293500008
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