Multiferroic nitride perovskites with giant polarizations and large magnetic moments

Abstract

Multiferroics with coupling between ferroelectricity and magnetism have been pursued for decades. However, their magnetoelectric performances remain limited due to the common trade-off between ferroelectricity and magnetism. Here, a family of nitride perovskites is proposed as multiferroics with prominent physical properties and nontrivial mechanisms. Taking GdWN${}_3$ as a prototype, our first-principles calculations found that its perovskite phases own large polarizations (e.g. $111.3$ $\mu$C/cm${}^2$ for the $R3c$ phase) and a magnetic moment $7$ ${\mu }_{\mathrm{B}}$/Gd${}^{3+}$. More interestingly, its ferroelectric origin is multiple, with significant contributions from both Gd${}^{3+}$ and W${}^{6+}$ ions, different from its sister member LaWN${}_3$ in which the ferroelectricity almost arises from W${}^{6+}$ ions only. With decreasing size of rare earth ions, the A site ions would contribute more and more to the ferroelectric instability. Considering that small rare earth ions can be primary origins of both proper ferroelectricity and magnetism in nitride perovskites, our work provides a route to pursuit more multiferroics with unconventional mechanisms and optimal performances.

7 pages, 5 figures

References in corpus (5)

• Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO${}_3$
• Recent Progress of Multiferroic Perovskite Manganites
• Lattice dynamics and ferroelectric properties of the nitride perovskite ${\mathrm{LaWN}}_3$
• Metallic ferroelectricity induced by anisotropic unscreened coulomb interaction in LiOsO3
• Pressure-induced ferroelectric phase of LaMoN${}_3$

Cited by in corpus (3)

• GdWN${}_3$ is a Nitride Perovskite
• Oxidation tuning of ferroic transitions in Gd${}_2$C monolayer
• Two-dimensional multiferroic NbPc COF with strong magnetoelectric coupling and room-temperature ferroelectricity