Ni–I Boracite: Latent Antiferromagnetism and Improper Ferroelectricity-Ferroelasticity

Dual nature of improper ferroelectricity in a magnetoelectric multiferroic.

Using first-principles calculations, we study the microscopic origin of ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We obtain the largest ferroelectric polarization observed in the whole class of improper magnetic ferroelectrics to date. We find that the two proposed mechanisms for FE in multiferroics, lattice and electronic based, are simultaneously active in th...

First principles study of improper ferroelectricity in TbMnO3.

We carry out a first-principles theoretical study of the magnetically induced polarization in orthorhombic TbMnO3, a prototypical material in which a cycloidal-spin structure generates an electric polarization via the spin-orbit interaction. We compute both the electronic and the lattice-mediated contributions to the polarization and find that the latter is strongly dominant. We analyze the spi...

Hybrid improper ferroelectricity: a mechanism for controllable polarization-magnetization coupling.

First-principles calculations are presented for the layered perovskite Ca3Mn2O7. The results reveal a rich set of coupled structural, magnetic, and polar domains in which oxygen octahedron rotations induce ferroelectricity, magnetoelectricity, and weak ferromagnetism. The key point is that the rotation distortion is a combination of two nonpolar modes with different symmetries. We use the term ...

First-principles study of structural instabilities in halide-based perovskites: Competition between ferroelectricity and ferroelasticity.

Injection and controlled motion of conducting domain walls in improper ferroelectric Cu-Cl boracite

Ferroelectric domain walls constitute a completely new class of sheet-like functional material. Moreover, since domain walls are generally writable, erasable and mobile, they could be useful in functionally agile devices: for example, creating and moving conducting walls could make or break electrical connections in new forms of reconfigurable nanocircuitry. However, significant challenges exis...