The lattice distortions of self-trapped polarons have long been assumed to be trivial, and to consist of simple contractions or expansions of the lattice around the electron. This trend is what is typically observed in ab initio calculations of polarons. Recently, nontrivial vortex-like displacement patterns similar to magnetic skyrmions have been identified in halide perovskites, raising the question of whether such patterns might also exist in other materials classes. In this talk, we systematically investigate topologically nontrivial polaron textures in a broad range of materials using a group-theoretic analysis. We identify four inequivalent topological classes, and we validate predicted topological patterns via direct ab initio calculations. The discovery of universal topological quantization in polarons opens new opportunities for using these quasiparticles as information carriers in quantum technologies.
*This research was supported by the Computational Materials Science program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0020129.J.L-B was also supported by Grant No. IT-1527-22, funded by the Department of Education, Universities and Research of the Basque Government, and Grant no. PID2022-137685NB-I00, funded by MCIN/AEI/10.13039/501100011033/ and by “ERDF A way of making Europe”.Computational resources were provided by the National Energy Research Scientific Computing Center (a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231), the Argonne Leadership Computing Facility (a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357), and the Texas Advanced Computing Center (TACC) at The University of Texas at Austin.
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Publication:Kaifa Luo, Jon Lafuente-Bartolome, and Feliciano Giustino, Symmetry-protected topological polarons, submitted (2025).