Fig. 3: Multiferroic behavior of CeCrN3. | npj Computational Materials

Fig. 3: Multiferroic behavior of CeCrN3.

From: PU-learning-guided discovery of synthesizable multiferroic nitride perovskites with altermagnetic order

Fig. 3

a Crystal structure of CeCrN3 in the FE phase. Electronic properties obtained from HSE06 calculations, including b the projected density of states (PDOS), c band structures along high-symmetry k-paths, d band structures along general k-paths, and the corresponding spin-splitting distributions (E↑ − E↓ ) for e the valence band and f the conduction band. g Energy profile of the polarization switching pathway calculated via the CI-NEB method. h Simulated polarization-electric field (P-E) hysteresis loop. i Calculated temperature dependence of spontaneous polarization.

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