Prediction and Stabilization of New Nitride Multiferroics Using First-Principles Calculations

The unique coupling between ferroelectric and ferromagnetic orderings in multiferroics makes them promising materials for sustainable low-power microelectronics. As their compositional spaces have been limited to oxides and halides, a new group of materials is necessary for new potential applications that current traditional materials cannot meet. Among them are multiferroic nitrides. Nitrides in particular are sought-after for their stability at elevated temperatures and improved compatibility with other nitride semiconductor components. In this talk, I will discuss our ab initio predictions of new multiferroic nitrides using both chemical substitution and strain on already-reported compounds to stabilize the sought-after multiferroics phases. Finally, I will discuss the origins of multiferroism in this nitride family, and suggest design rules to identify further nitride candidates.