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

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 […]

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

Quantum structural fluxion in superconducting lanthanum polyhydride

Hui Wang, Pascal T. Salzbrenner, Ion Errea, Feng Peng, Ziheng Lu, Hanyu Liu, Li Zhu, Chris J. Pickard and Yansun Yao
Nature Communications 14, 1674 (2023)

Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2

Adolfo Otero Fumega, Josu Diego, Victor Pardo, S. Blanco-Canosa and Ion Errea
Nano Letters 23, 1794 (2023)

Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity

Antonella Meninno and Ion Errea
Physical Review B 107, 024504 (2023)