Ab initio stability and properties of bipolarons

Ascertain the stability, binding energies, effective masses, and transport properties of bipolarons in real materials from first principles, and determine their potential role in superconducting pairing compared to conventional mechanisms.

Background

Bipolarons—bound pairs of polarons—are central to proposals of bipolaronic superconductivity, yet their material-specific stability and properties remain largely unknown from ab initio methods. The review emphasizes the need for systematic first-principles studies.

Resolving bipolaron stability and mass in real compounds would test longstanding conjectures and clarify possible links to superconductivity in correlated materials.

References

Here, we limit ourselves to drawing the reader's attention to six open questions that in our view are the most urgent. Fourth, the formation of bound polaron pairs, i.e., bipolarons, raises a number fundamental questions and calls for systematic ab initio studies.

— Polarons from first principles (2512.06176 - Dai et al., 5 Dec 2025) in Section 7: Conclusions and Outlook