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TT: Fachverband Tiefe Temperaturen

TT 40: Poster Session Correlated Electrons

TT 40.28: Poster

Mittwoch, 13. März 2013, 15:00–19:00, Poster D

Orbital order and phase transitions in KCrF₃ — •Carmine Autieri^1,2,3 and Eva Pavarini¹ — ¹Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany — ²CNR-SPIN, I-84084 Fisciano (SA), Italy — ³Dipartimento di Fisica “E. R. Caianiello”, Università di Salerno, I-84084 Fisciano (SA), Italy

We study the tetragonal to monoclinic structural transition and the origin of the orbital order in KCrF₃. We discuss similarities with KCuF₃ and LaMnO₃. We compare the hopping parameters for the cubic, tetragonal and monoclinic structures of KCrF₃ using the both projectors and maximally localised Wannier functions. Moreover, we calculate the Coulomb parameters using a linear response approach. Finally, we study the effects of spin-orbit and the origin of low-temperature weak ferromagnetism.