Fig. 1 | npj Computational Materials

Fig. 1

From: Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe2O3 under ultra-high pressures

Fig. 1

Enthalpy difference (relative to the high-spin \(R\bar 3c\) solution) of paramagnetic Fe2O3 calculated by DFT + DMFT as a function of pressure for different phases at T = 1160 K. MI stands for Mott insulator; SSMI site-selective MI, PM paramagnetic metal. Above ~45 GPa, the corundum \(R\bar 3c\) (MI) phase transforms to the double-perovskite DPv (SSMI) phase which above 75 GPa further collapses to the post-perovskite PPv (PM) phase. The corresponding phase transitions are shown by vertical dashed lines. FeA/B are structurally distinct prismatic/octahedral iron sites within the DPv and PPv crystal structures. The metastable Rh2O3-II phase is marked by red shading

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