Physics – Condensed Matter – Superconductivity
Scientific paper
2007-09-05
Phys. Rev. B 77, 220507(R) (2008)
Physics
Condensed Matter
Superconductivity
4 pages, 3 figures
Scientific paper
10.1103/PhysRevB.77.220507
We 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.
Cheng Hai-Ping
Graser Siegfried
He Yuncun
Hirschfeld Peter J.
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