Research

The overarching goal of my research is to understand, predict, and ultimately design functional properties of materials from the fundamental principles of quantum mechanics at the atomic scale.

Theory & Computing

Fan–Migdal, Debye–Waller and Landau–Pekar polaron diagrams on the left; an abstract computer terminal on the right.

I develop theoretical and computational approaches to describe materials from the fundamental principles of quantum mechanics. My work combines density functional theory, many-body methods rooted in quantum field theory, and advanced numerical techniques to connect microscopic interactions between electrons and ions with experimentally measurable material properties.

High-performance computing is central to this effort. I implement and deploy algorithms, computational workflows, and open-source software for large-scale simulations of electronic structure, lattice dynamics, electron–phonon interactions, and related many-body phenomena.

Selected publications

Polarons from first principles

Zhenbang Dai, Jon Lafuente-Bartolome, Feliciano Giustino

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

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)

Many-body physics

Schematic of a carrier coupled to a distorted crystal lattice.

Many-body interactions in solids give rise to emergent phenomena that cannot be understood from the properties of individual electrons and ions alone.

A central focus of my research is the physics of polarons: quasiparticles that emerge when electrons or holes become dressed by distortions of the surrounding crystal lattice. I investigate how polarons form, move, and respond to external fields. A notable recent development is our discovery of topological polarons, in which the lattice-distortion patterns surrounding a carrier form topologically nontrivial textures.

Beyond individual polarons, I also study how interactions between them can give rise to collective phenomena, including light-induced phases and superconductivity.

Selected publications

Symmetry-protected topological polarons

Kaifa Luo, Jon Lafuente-Bartolome, Feliciano Giustino

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

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)

Materials design

Crystal cell and tuning controls representing the design of material properties.

I use quantum-mechanical theory and ab initio calculations to understand how microscopic interactions determine material functionality and to translate this understanding into principles for materials design. By identifying how composition, crystal structure, dimensionality, and electronic, spin, orbital, and vibrational degrees of freedom shape observable properties, I aim to guide the discovery and optimization of materials for technological applications.

My research spans semiconductors and perovskites for electronics and energy conversion; low-dimensional and topological materials for information processing; and defects and localized states in solid-state platforms for quantum technologies.

Selected publications

Topological polarons in halide perovskites

Jon Lafuente-Bartolome, Chao Lian, Feliciano Giustino

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

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)