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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. My work is organized around three closely interconnected research themes:
First-principles theory and high-performance computing
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:
"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). [doi] [arXiv]
"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). [doi] [arXiv]
"Fully anisotropic superconductivity with few Helmholtz Fermi-surface harmonics". Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren. Phys. Rev. B 102, 161107(R) (2020). [doi] [arXiv]
Polarons and emergent phases
Many-body interactions in solids can 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 phases, including light-induced states 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) [doi] [arXiv]
"Unified approach to polarons and phonon-induced band structure renormalization". Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G. Gurtubay, Asier Eiguren, and Feliciano Giustino. Phys. Rev. Lett. 129, 076402 (2022). [doi] [arXiv]
Materials design: energy, information processing, and quantum technologies
I use quantum-mechanical theory and first-principles 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). [doi] [arXiv]
"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). [doi] [arXiv]
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