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The overarching goal of my research is to understand, predict, and design properties of materials from the fundamental principles of quantum mechanics at the atomic scale. My work focuses on how the interactions between electrons and the atomic lattice leads to the emergence of localized and collective quantum states in solids — from defects and self-trapped polarons to superconducting phases — paving the way for new optoelectronic and quantum technologies.
The overarching goal of my research is to understand, predict, and design properties of materials from the fundamental principles of quantum mechanics at the atomic scale. My work focuses on how the interactions between electrons and the atomic lattice leads to the emergence of localized and collective quantum states in solids — from defects and self-trapped polarons to superconducting phases — paving the way for new optoelectronic and quantum technologies.
Theory
Theory
A crystalline material is, in essence, a group of electrons and ions interacting with each other. One can then (correctly) imagine that the fundamental equation of solids is well-known and is nothing but the Schrödinger equation of quantum mechanics. The sheer amount of atoms in a piece of material, however, not only makes this equation unsolvable, but would also turn the solution useless in practice. One of the main goals of condensed matter physics is to come up with theoretical frameworks that find the right balance between generality and simplicity.
I work on developing theories that capture emergent aspects of many-body interactions in solids, and on identifying the right approximations to make the final equations general and accurate but still solvable in practice.
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]
"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]
"Symmetry-protected topological polarons". Kaifa Luo, Jon Lafuente-Bartolome, Feliciano Giustino. Proc. Natl. Acad. Sci. U.S.A. 123, e2514647123 (2026) [doi] [arXiv]
Computational methods
Computational methods
High-performance computing has revolutionized condensed matter physics by enabling unprecedented accuracy in simulations of complex materials systems. While significant progress has been made, the increasing complexity of materials and the need to accurately model a wider range of physical phenomena continue to push the limits of current computational methods.
I hope to accelerate the discovery of novel materials by developing and sharing efficient algorithms and codes that can run on the fastest supercomputers.
Selected publications:
"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]
Materials
Materials
Quantum materials are characterized by an intricate interplay between their electronic, orbital, spin and lattice degrees of freedom. They can exhibit unconventional properties such as topologically protected transport or high-temperature superconductivity.
I explore the possibilities of leveraging many-body interactions, electron-phonon coupling and polaronic quasiparticles in a broad range of materials, including emerging materials for photovoltaics, low-dimensional systems and superconductors.
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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