Structure of BSCCO supermodulation from ab initio calculations

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dc.creatorHe, Y.
dc.creatorGraser, S.
dc.creatorHirschfeld, P. J.
dc.creatorCheng, H. -P.
dc.date2007-09-05
dc.date.accessioned2026-07-07T09:48:20Z
dc.date.available2026-07-07T09:48:20Z
dc.descriptionWe present results of density functional theory (DFT) calculation of the structural supermodulation in BSCCO-2212 structure, and show that the supermodulation is indeed a spontaneous symmetry breaking of the nominal crystal symmetry, rather than a phenomenon driven by interstitial O dopants. The structure obtained is in excellent quantitative agreement with recent x-ray studies, and reproduces several qualitative aspects of scanning tunnelling microscopy (STM) experiments as well. The primary structural modulation affecting the CuO_2 plane is found to be a buckling wave of tilted CuO_5 half-octahedra, with maximum tilt angle near the phase of the supermodulation where recent STM experiments have discovered an enhancement of the superconducting gap. We argue that the tilting of the half-octahedra and concommitant planar buckling are directly modulating the superconducting pair interaction.
dc.description4 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0709.0662
dc.identifierhttp://arxiv.org/abs/0709.0662
dc.identifierPhys. Rev. B 77, 220507(R) (2008)
dc.identifierdoi:10.1103/PhysRevB.77.220507
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/164179
dc.subjectSuperconductivity
dc.subjectMaterials Science
dc.titleStructure of BSCCO supermodulation from ab initio calculations
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