Journal
PHYSICAL REVIEW B
Volume 77, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.220507
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We present results of density functional theory (DFT) calculation of the structural supermodulation in Bi(2)Sr(2)CaCu(2)O(8+x) 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 tunneling 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 concomitant planar buckling are directly modulating the superconducting pair interaction.
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