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Nowdays, multiferroic materials with magnetoelectric coupling have manyreal-world applications in the fields of novel memory devices. It ischallenging is to create multiferroic materials with strongly coupledferroelectric and ferrimagnetic orderings at room temperature. The singlecrystal of ferric selenide (Fe3Se4) shows type-II multiferroic due to thecoexistence of ferroelectric as well as magnetic ordering at room temperature.We have investigated the lattice instability, electronic structure,ferroelectric, ferrimagnetic ordering and transport properties of ferroelectricmetal Fe3Se4. The density of states shows considerable hybridization of Fe-3dand Se-4p states near the Fermi level confirming its metallic behavior. Themagnetic moments of Fe cations follow a type-II ferrimagnetic and ferroelectricordering with a calculated total magnetic moment of 4.25 per unit cell(Fe6Se8). The strong covalent bonding nature of Fe-Se leads to itsferroelectric properties. In addition, the symmetry analysis suggests thattilting of Fe sub-lattice with 3d-t2g orbital ordering is due to theJahn-Teller (JT) distortion. This study provides further insight in thedevelopment of spintronics related technology using multiferroic materials.

Prediction of new multiferroic and magnetoelectric material Fe3Se4