Publications

Preprints

2026

Watching Polarons Form in Real Time

Victor Garcia-Herrero, Christoph Emeis, Zhenbang Dai, Jon Lafuente-Bartolome, Feliciano Giustino, Fabio Caruso

Preprint (2026); accepted in Physical Review Letters, 22 October 2026.

2025

Polarons from first principles

Zhenbang Dai, Jon Lafuente-Bartolome, Feliciano Giustino

Preprint (2025); accepted in Reviews of Modern Physics, 19 August 2026.

Journal articles

2026

Extreme-Band-Gap Semiconductors with Shallow Dopants and Mobile Carriers

Sieun Chae, Nocona Sanders, Kelsey A. Mengle, Amanda Wang, Xiao Zhang, Jon Lafuente-Bartolome, Kaifa Luo, Yen-Chun Huang, Feliciano Giustino, John T. Heron, Emmanouil Kioupakis

npj Computational Materials (2026), article in press.

INTW: A versatile modular environment for advanced treatment of electronic structure and electron-phonon related properties

Haritz Garai-Marin, María Blanco-Rey, Idoia G. Gurtubay, Jon Lafuente-Bartolome, Asier Eiguren

Comput. Phys. Commun. 320, 109991 (2026)

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations

Zhenbang Dai, Donghwan Kim, Jon Lafuente-Bartolome, Feliciano Giustino

J. Chem. Phys. 164, 064102 (2026)

Symmetry-protected topological polarons

Kaifa Luo, Jon Lafuente-Bartolome, Feliciano Giustino

Proc. Natl. Acad. Sci. U.S.A. 123, e2514647123 (2026)

2024

Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings

Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome, Feliciano Giustino

Phys. Rev. Lett. 132, 036902 (2024)

Theory of excitonic polarons: From models to first-principles calculations

Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome, Feliciano Giustino

Phys. Rev. B 109, 045202 (2024)

Topological polarons in halide perovskites

Jon Lafuente-Bartolome, Chao Lian, Feliciano Giustino

Proc. Natl. Acad. Sci. U.S.A. 121, e2318151121 (2024)

2023

Electron–phonon physics from first principles using the EPW code

Hyungjun Lee, Samuel Poncé, Kyle Bushick, Samad Hajinazar, Jon Lafuente-Bartolome, Joshua Leveillee, Chao Lian, Jae-Mo Lihm, Francesco Macheda, Hitoshi Mori, Hari Paudyal, Weng Hong Sio, Sabyasachi Tiwari, Marios Zacharias, Xiao Zhang, Nicola Bonini, Emmanouil Kioupakis, Elena R. Margine, Feliciano Giustino

npj Comput Mater 9, 156 (2023)

2022

Ab initio self-consistent many-body theory of polarons at all couplings

Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G. Gurtubay, Asier Eiguren, Feliciano Giustino

Phys. Rev. B 106, 075119 (2022)

Unified approach to polarons and phonon-induced band structure renormalization

Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G. Gurtubay, Asier Eiguren, Feliciano Giustino

Phys. Rev. Lett. 129, 076402 (2022)

2020

Fully anisotropic superconductivity with few Helmholtz Fermi-surface harmonics

Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren

Phys. Rev. B 102, 161107(R) (2020)

Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem

Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren

Phys. Rev. B 102, 165113 (2020)

Emergence of large nonadiabatic effects induced by the electron-phonon interaction on the complex vibrational quasiparticle spectrum of doped monolayer MoS₂

Peio Garcia-Goiricelaya, Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren

Phys. Rev. B 101, 054304 (2020)

2019

Long-living carriers in a strong electron–phonon interacting two-dimensional doped semiconductor

Peio Garcia-Goiricelaya, Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren

Communications Physics 2, 81 (2019)

2017

Relativistic response and novel spin-charge plasmon at the Tl/Si(111) surface

Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren

Phys. Rev. B 96, 035416 (2017)