Polarons from first principles

Abstract:This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an electron or a hole accompanied by a distortion of the crystal lattice. Recent advances in experiments, theory, and computation have made it possible to investigate these quasiparticles with unprecedented detail, reigniting the interest in this classic problem of condensed matter physics. Recent theoretical and computational advances include ab initio calculations of polaron spectral functions, wavefunctions, lattice distortions, and transport and optical properties. These developments provide new insight into polaron physics, but they have evolved somewhat independently from the earlier effective Hamiltonian approaches that laid the foundation of the field. This article aims to bridge these complementary perspectives by placing them within a single unified conceptual framework. To this end, we start by reviewing effective Hamiltonians of historical significance in polaron theory, ab initio techniques based on density functional theory, and many-body first-principles approaches to polarons. After this survey, we outline a general field-theoretic framework that bridges between these diverse approaches to polaron physics. For completeness, we also review recent progress in the study of exciton polarons and self-trapped excitons and their relations to polarons. Beyond the methodology, we discuss recent applications to several classes of materials that attracted attention in the context of polaron physics.

Submitted to Review of Modern Physics, we welcome comments and feedback. The Supplementary Information can be found in the source files

Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)

arXiv:2512.06176 [cond-mat.mtrl-sci]

(or arXiv:2512.06176v2 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2512.06176 Focus to learn more arXiv-issued DOI via DataCite

https://doi.org/10.1103/pkz4-pqhv Focus to learn more DOI(s) linking to related resources

arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.