Regensburg 2004 – scientific programme

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TT: Tiefe Temperaturen

TT 9: Supraleitung: Eigenschaften, elektronische Struktur, Ordnungsparameter

TT 9.2: Talk

Tuesday, March 9, 2004, 10:00–10:15, H20

The LDA band structure of Bi₂Sr₂CaCu₂O₈ revisited. — •Denis Mertz, Helmut Eschrig, and Klauss Koepernik — IFW Dresden, P.O.B. 27 0016, D-01171 Dresden, Germany

We study the effects of structural optimizations on the electronic properties of Bi₂Sr₂CaCu₂O₈ high-T_c superconductor by means of the LDA approach to the density functional theory. The LDA calculations are done using the FPLO method [1]. Oxygen and Bismuth position optimizations in a √2 × √2 supercell with A2aa symmetry yield important changes in the band structure near the Fermi energy. The effects of buckling in the CuO planes are also considered.

[1] K. Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999)