Berlin 2015 – scientific programme

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MA: Fachverband Magnetismus

MA 19: POSTER Ia

MA 19.8: Poster

Tuesday, March 17, 2015, 09:30–13:00, Poster A

Electronic structure of Pr_xCa_1−xMnO₃ using local hybrid DFT calculation — •Mohsen Sotoudeh¹ and Peter Blöchl^1,2 — ¹Institute of Theoritical Physics, Clausthal University of Technology, Leibnizstr. 10, D-38678 Clausthal-Zellerfeld, Germany — ²Institute of Materials Physics, University of Göttingen, Friedrich-Hund-Platz 1, 37085 Göttingen, Germany

The manganite group of perovskites exhibits a complex phase diagram due to the competition of charge, orbital,spin and structural degrees of freedom. Of particular interest is the metal-insulator transition responsible for the collossal magneto-resistance effect. We performed first-principles calculations of Pr_xCa_1−xMnO₃ for 0 ≤ x ≤ 1 with local hybrid density-functional calculations. The atomic structure for x=0,1/2,1 has been compared with experimental data. The comparison of the calculated spectra with x-ray photoelectron spectroscopy (XPS), electron energy loss near edge structure (ELNES) provides a choice for the mixing factor of the hybrid functionals. We studied the ferromagnetic (B-type) and selected antiferromagnetic (A-, C-, and G-type) arrangements for x=0,1/4, 1/2, 3/4, 1 to explore the competition between the various ordering phenomena. We will furthermore discuss effects of magnetic ordering on the electronic structure related to excitation and transport.The work has been supported by the DFG through SFB 1073 C03.