Fig. 4: Phase transitions and magnetic interactions in ETO under pressure, from DFT calculations. | Nature Communications

Fig. 4: Phase transitions and magnetic interactions in ETO under pressure, from DFT calculations.

From: Emergent multiferroism with magnetodielectric coupling in EuTiO3 created by a negative pressure control of strong spin-phonon coupling

Fig. 4

a The energy difference between FM and AFM showing a clear magnetic phase transition. The star represents the experimental negative pressure. b Atom displacement along z-direction (OOP direction) showing a clear ferroelectric phase transition. The inset shows a schematic diagram for the movement of atoms under pressure. c Schematic diagram with a G-type AFM magnetic configuration adopted for ETO, with different interactions. J1m (m = 1,2) refers to the nearest interactions, J2n (n = 1,2) refers to the next-nearest interactions, and J33 refers to the next-next-nearest interactions. d Calculated variation of magnetic exchange coefficients of ETO under different pressures.

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