Fig. 3 | npj Computational Materials

Fig. 3

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

Fig. 3

Equation of state of Fe2O3 calculated by DFT + DMFT for different phases at T = 1160 K. Fe2O3 undergoes the corundum (\(R\bar 3c\)) to double-perovskite (DPv) phase transition at about 45 GPa, and then above 75 GPa, it makes a DPv–PPv transformation (PPv post-perovskite). MI stands for Mott insulator, SSMI for site-selective MI, and PM for paramagnetic metal. The metastable Rh2O3-II-type phase is marked by red shading

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