We develop novel computational methods to understand the properties of solids from their basic ingredients. We apply them to unveil the mysteries hidden in materials and to predict new exciting compounds.


We use first-principles quantum mechanical methods to understand and predict the properties of materials.

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Latest publications

Real-space observation of ultraconfined in-plane anisotropic acoustic terahertz plasmon polaritons

S. Chen, P. L. Leng, A. Konečná, Martin Gutierrez-Amigo, E. Vicentini, B. Martín-García, M. Barra-Burillo, I. Niehues, C. Maciel Escudero, X. Y. Xie, L. E. Hueso, E. Artacho, J. Aizpurua, Ion Errea, Maia G. Vergniory, A. Chuvilin, F. X. Xiu and Rainer Hillenbrand
Nature Materials https://doi.org/10.1038/s41563-023-01547-8 (2023)

Topological phonon analysis of the two-dimensional buckled honeycomb lattice: An application to real materials

Martin Gutierrez-Amigo, Maia G. Vergniory, Ion Errea and J. L. Mañes
Physical Review B 107, 144307 (2023)

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)