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TT: Fachverband Tiefe Temperaturen
TT 7: Correlated Electrons: Electronic Structure Calculations
TT 7.5: Talk
Monday, March 18, 2024, 10:30–10:45, H 3025
Origin of transitions inversion in rare-earth vanadates — •Xuejing Zhang1, Erik Koch1,2, and Eva Pavarini1,2 — 1Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany — 2JARA High-Performance Computing, 52062 Aachen, Germany
The surprising inversion of orbital- and magnetic-order transition with increasing rare earth radius in the ReVO3 series (with Re=La, Pr, Tb, Y and Lu) is poorly understood[1]. Here –using a combination of the LDA+DMFT method and irreducible tensors decomposition[2]– we show that this remarkable behavior results from the competition between rare-earth-specific super-exchange couplings and lattice distortions. For systems with small Re ionic radius, we find that electron-lattice interaction stabilize orbital ordering. Increasing the rare-earth radius modifies the active super-exchange couplings, leading to a strongly enhancement of orbital super-exchange effects and G-type anti-ferromagnetism.[3]
[1] S. Miyasaka, Y. Okimoto, M. Iwama, and Y. Tokura, Phys. Rev. B 68 (2003) 100406(R).
[2] X. J. Zhang, E. Koch, and E. Pavarini, Phys. Rev. B 105 (2022) 115104; Phys. Rev. B 106 (2022) 115110.
[3] X. J. Zhang, E. Koch, and E. Pavarini, Manuscript in preparation (2023).
Keywords: orbital ordering; magnetic ordering; ReVO3; LDA+DMFT; super-exchange coupling