Publication details
Metal–Insulator Transition in CaCu3Fe4O12
| Authors | |
|---|---|
| Year of publication | 2024 |
| Type | Article in Periodical |
| Magazine / Source | Journal of the Physical Society of Japan |
| MU Faculty or unit | |
| Citation | |
| web | https://doi.org/10.7566/JPSJ.93.104702 |
| Doi | https://doi.org/10.7566/JPSJ.93.104702 |
| Keywords | Crystal Structure; Antiferromagnetism; Perovskite |
| Description | 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. |