There is considerable interest in multiferroic materials, due to their potential benefits across a multitude of technological applications where the coupling of polarization and magnetization can be exploited. Research into these materials over the years has yielded an array of compositions that are overwhelmingly oxide-based and found within the family of perovskites crystal structure, such as PbVO3, EuTiO3, and BiFeO3. However, many of these materials contain expensive transition metals, are potentially toxic, or are rare-earth materials. This research builds upon work on the perovskite oxides and uses density functional theory to explore compositions in the A2BX3 family of materials, where the symmetries and stoichiometries allow for different modes of atomistic distortion. Here we use known non-magnetic antiferroelectric materials, such as K2TiO3, and add a spin component using either d1, d2, or d3 transition metals to replace the B-site (Ti, Zr, etc.). Ferroelectric ground states are stabilized through the compositional tuning of the A-site, and end-members are substituted to optimize band gap, polarization, and magnetic properties. This work demonstrates the magnetically frustrated symmetry effects of the substituted transition metals, and maps out their potential multiferroic effects.

Designed multiferroics in the A2BX3 family of materials

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