Metal-insulator transition in CaCu${}_3$Fe${}_4$O${}_{12}$

Abstract

We study structurally-triggered metal-insulator transition in CaCu${}_3$Fe${}_4$O${}_{12}$ 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.

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