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MA: Fachverband Magnetismus

MA 55: Poster II

MA 55.100: Poster

Freitag, 4. April 2014, 10:30–13:30, P2

DFT investigations of BiFeO₃ phases: bandgap and dielectric function — •Sebastian Schwalbe, Torsten Weissbach, Cameliu Himcinschi, and Jens Kortus — TU Bergakademie Freiberg, Institute of Theoretical Physics, D-09596 Freiberg, Germany

BiFeO₃ (BFO) is the most extensively studied multiferroic material. Recently it has been shown that BFO can adapt to different crystal structures in strained thin films. Raman and optical measurements on strained BFO films on different substrates (LaAlO₃, TbScO₃) found a change in band gap and dielectric function. Here we present a density functional study using different approaches (LDA + U, hybrid functionals, mBJ [1]) to determine the bandgap for a variety of strained crystal structures of BFO. A proper description of the band gap and the calculation of the dielectric function is the focus of our work. The results are compared to experimental optical spectroscopy data.

[1] F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009).