Fig. 2 | npj Computational Materials

Fig. 2

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

Fig. 2

Local magnetic moments \(\sqrt {\langle \hat m_z^2\rangle }\) of paramagnetic Fe2O3 evaluated for different phases within DFT + DMFT as a function of pressure. At high compression, the Fe 3d electrons show a complex coexistence of the localized (HS) and delocalized (LS) states, implying a site-selective localized to itinerant moment crossover under pressure. The metastable Rh2O3-II-type phase is marked by red shading. Note that site-selective local moments in PPv Fe2O3 persist up to a high pressure of ~200–250 GPa, well above the core–mantle boundary (CMB)

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