We study structurally-triggered metal-insulator transition in CaCu3Fe4O12 by means of local density approximation (LDA) +U and LDA+dynamical mean-field theory (DMFT). The ferrimagnetic insulating phase is essentially the same within both approaches. While LDA+U describes the metal-insulator transition as a Peierls-like instability driven by Fermi surface nesting in the magnetically ordered phase, LDA+DMFT allows also the site-selective Mott transition without magnetic ordering as well as smooth crossover between the two pictures. We point out similarities and differences to rare-earth nickelates.
@article{arxiv.1909.12126,
title = {Metal-insulator transition in CaCu$_3$Fe$_4$O$_{12}$},
author = {Atsushi Hariki and Tatsuya Yamaguchi and Mathias Winder and Jan Kuneš},
journal= {arXiv preprint arXiv:1909.12126},
year = {2024}
}