Research line 1
New ab initio methods
Vibrational properties are crucial to describe the structural, thermodynamic, and transport properties of materials. The standard harmonic approximation assumes that ions in solids are placed at […]
Research
We use first-principles quantum mechanical methods to understand and predict the properties of materials.
Our group is affiliated to the Department of Applied Physics and Materials Physics Center of the University of the Basque Country (UPV/EHU).
In order to overcome the limitations imposed by standard approximations, we develop new theoretical methods that give us the possibility of approaching problems in physics from a novel and advanced perspective. We apply our methods to characterize and predict hydrogen-based high-temperature superconductors, to study charge-density wave and ferroelectric phase transitions, and understand the interaction of light with lattice vibrations.
We study these research lines
Research line 2
Hydrogen-based superconductors
Since the 2015 experimental discovery of superconductivity above 200 K at high pressures, it is clear that hydrogen-based compounds can be high-temperature superconductors, at least at […]
Research line 3
Phase transitions in functional materials
Understanding the structural phase transitions of solids and their impact on physical properties is one of the most important tasks in physics. Many functional materials, like […]
Research line 4
Phonon polaritons and polarons
Controlling light down to the nanoscale is a huge challenge, especially because the wavelength of exceeds by orders of magnitude the interatomic distances. Phonon polaritons, the […]
Latest publications
Symmetry-Broken Ground State and Phonon-Mediated Superconductivity in Kagome CsV3Sb5
Manex Alkorta, Martin Gutierrez-Amigo, Đorđe Dangić, Chunyu Mark Guo, Philip J. W. Moll, Maia G. Vergniory and Ion Errea
Physical Review Letters 136, 206401 (2026)
Emergent Chirality and Enantiomeric Selectivity in Layered NbOX2 Crystals
Martin Gutierrez-Amigo, Claudia Felser, Ion Errea and Maia G. Vergniory
Physical Review Letters 136, 166605 (2026)
Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics
Hao Gao, Yue-Wen Fang and Ion Errea
Physical Review B 113, 134113 (2026)