Prediction of an Extended Ferroelectric Clathrate

Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbonboron framework in a host-guest clathrate structure. This ferroelectric clathrate, with composition ScB3C3, exhibits high polarization density and low mass density compared with widely used commercial ferroelectrics. Molecular dynamics simulations show spontaneous polarization with a moderate above-room-temperature T-c of similar to 370 K, which implies large susceptibility and possibly large electrocaloric and piezoelectric constants at room temperature. Our findings open the possibility for a new class of ferroelectric materials with potential across a broad range of applications.