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

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 […]

Latest publications

A comprehensive study on A2PdH2: from ambient to high pressure

Zahra Alizadeh, Yue-Wen Fang, Ion Errea and M. R. Mohammadizadeh
Journal of Materials Chemistry C, DOI: 10.1039/d5tc02828k (2025)

The maximum Tc of conventional superconductors at ambient pressure

Kun Gao, Tiago F. T. Cerqueira, Antonio Sanna, Yue-Wen Fang, Đorđe Dangić, Ion Errea, Hai-Chen Wang, Silvana Botti and Miguel A. L. Marques
Nature Communications 16, 8253 (2025)