• Corpus ID: 237491002

Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO$_3$ under pressure

@inproceedings{Leonov2021MetalinsulatorTA,
  title={Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO\$\_3\$ under pressure},
  author={Ivan Leonov},
  year={2021}
}
We compute the electronic structure, spin and charge state of Fe ions, and structural phase stability of paramagnetic CaFeO3 under pressure using a fully self-consistent in charge density DFT+dynamical mean-field theory method. We show that at ambient pressure CaFeO3 is a negative charge-transfer insulator characterized by strong localization of the Fe 3d electrons. It crystallizes in the monoclinic P21/n crystal structure with a cooperative breathing mode distortion of the lattice. While the… 

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