Dielectric capacitors hold an enormous advantage for energy storage that requires a fast charging/discharging rate; but relatively low energy capacity is a key limitation for conventional dielectric materials. Recently, design strategies by tuning the ferroelectric ${\mathrm{BiFeO}}_3$ (BFO) to an antiferroelectric or relaxor have shown great promise, especially owing to the large polarization at high electric field. Here, using a first-principles-based method, it is predicted that rare-earth substitution of varied elements and composition can systematically tune the stability of the antiferroelectric phase, leading to further enhanced energy densities and high efficiencies, for instance, reaching 239 J ${\mathrm{cm}}^{-3}$ in thulium substituted BFO and generally beyond 80%, respectively. The storage performance is further interpreted based on a simple model, pointing to the importance of transition fields, polarization of the ferroelectric state, and dielectric constant.

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• Antiferroelectricity
• Energy storage
• Rare-earth doped crystals