Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 59: Complex Oxides Interfaces and Charge Order

TT 59.11: Vortrag

Donnerstag, 4. April 2019, 17:45–18:00, H22

Spin, charge and orbital order in Pr_1−xCa_xMnO₃ — •Michael ten Brink^1,2, Sangeeta Rajpurohit², Mohsen Sotoudeh², Christian Jooß³, and Peter E. Blöchl^1,2 — ¹Institut für Theoretische Physik, Georg-August-Universität Göttingen — ²Institut für Theoretische Physik, Technische Universität Clausthal — ³Institut für Materialphysik, Georg-August-Universität Göttingen

The strong coupling of electron, phonon and spin degrees of freedom in manganites leads to a rich phase diagram with several competing ordering principles. We investigate the ground state phases for the whole doping range of Pr_1−xCa_xMnO₃ using two theoretical methods: 1. density functional calculations (DFT) with local hybrid functionals, which allows us to compare to experimental spectra (EELS, XPS and optical absorption), 2. from the DFT calculations we determine the parameters of a tight-binding model, which captures the interactions between the relevant electron, spin and phonon degrees of freedom. This model allows us to study a variety of defect structures in larger systems and the spin, charge and orbital order in a unified framework.