Dresden 2026 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 3: Correlated Electrons: Electronic Structure Calculations
TT 3.4: Vortrag
Montag, 9. März 2026, 10:15–10:30, HSZ/0103
Origin of orbital and magnetic transitions in rare-earth perovskites — •Xuejing Zhang1, Erik Koch2, and Eva Pavarini1 — 1Peter Grünberg Institute, Forschungszentrum Jülich, 52425 Jülich, Germany — 2Jülich Supercomputing Centre, Forschungszentrum Jülich, 52425 Jülich, Germany
Strongly-correlated transition-metal oxides are characterized by complex phase diagrams, which result from the interplay of orbital, charge, lattice and spin degrees of freedom. Recently, we introduced an efficient scheme to investigate these phenomena [1-3]. It combines the LDA+DMFT method with a analysis scheme based on the decomposition of the order parameter into its irreducible components. Thanks to this approach, we could explain the origin of the inversion of orbital and magnetic order observed with increasing rare-earth (R) radius in the t2g2 series RVO3 [3]. Here we present results for these as well as for other systems.
[1] X. J. Zhang, E. Koch, E. Pavarini, PRB 105 (2022) 115104
[2] X. J. Zhang, E. Koch, E. Pavarini, PRB 106 (2022) 115110
[3] X. J. Zhang, E. Koch, E. Pavarini, PRL 135 (2025) 026508
Keywords: Magnetic transition; Orbital ordering; LDA+DMFT; Super-exchange Hamiltonians