Regensburg 2019 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 59: Complex Oxides Interfaces and Charge Order
TT 59.9: Talk
Thursday, April 4, 2019, 17:15–17:30, H22
LDA+U and LDA+DMFT study on structurally-triggered metal insulator transition in CaCu3Fe4O12 — •Atsushi Hariki, Mathias Winder, and Jan Kuneš — Institute of Solid State Physics, TU Wien, 1040 Vienna, Austria
We study structurally-triggered metal-insulator transition of CaCu3Fe4O12 by means of local density approximation (LDA) +U and LDA+dynamical mean-field theory (DMFT). We show from the LDA+U calculations that the metal-insulator transition is induced by the breathing distortion of Fe-O bonds, that is structurally triggered by rotation of FeO6 octahedra. Based on the LDA+DMFT calculations, taking all Cu 3d, Fe 3d and O 2p bands into account explicitly, we discuss electronic coupling of Fe (formally tetravalent) 3d and O 2p states under the breathing distortion as well as origin of the experimental ferrimagnetic ordering.