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

From superconductivity to nonsuperconductivity in LiPdH: A first principles approach

Zahra Alizadeh, Yue-Wen Fang, Ion Errea and M. R. Mohammadizadeh
Physical Review B 112, 104308 (2025)

Effect of quantum anharmonicity on the superconductivity of I-43m CH4-H3S at high pressures: A first-principles study

Pugeng Hou, Francesco Belli, Tiange Bi, Eva Zurek and Ion Errea
Physical Review B 111, 144509 (2025)

Lattice thermal conductivity in the anharmonic overdamped regime

Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco, Ivana Savić and Ion Errea
Physical Review B 111, 104314 (2025)