Berlin 2012 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 27: Superconductivity: Cuprate Superconductors
TT 27.6: Vortrag
Mittwoch, 28. März 2012, 12:45–13:00, H 2053
Electronic structure of Bi2Sr2CaCu2O8 by DFT and QMC — •Aliakbar Ghafari1, Kaveh Haghighi mood2, Christoph Janowitz1, and Recardo Manzke1 — 1Institute of Physics, Humboldt University of Berlin, Newtonstr. 15, D-12489 Berlin, Germany — 2Dep. of Physics, Science and Research Branch (IAU), Tehran, Iran
The electronic structure of high-TC cuprates superconductors (HTCS) is among the most interesting issues of condensed matter physics since their discovery by Bednorz and Müller. It has been proven that the antiferromagnetic ground state of the parent compound of the HTCS is not accessible by using local density approximation (LDA) and generalized gradient approximation (GGA) as exchange-correlation energy functionals within density functional theory (DFT). Therefore, we calculated the electronic structure of Bi2Sr2CaCu2O8 by adding the Hubbard parameter to DFT (GGA+U) and quantum Monte Carlo (QMC) methods. The calculations have been performed by Wien2k and Casino codes for GGA+U and QMC, respectively.