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.

Research

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

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Latest publications

Correlated order at the tipping point in the kagome metal CsV3Sb5

Chunyu Guo, Glenn Wagner, Carsten Putzke, Dong Chen, Kaize Wang, Ling Zhang, Martin Gutierrez-Amigo, Ion Errea, Maia G. Vergniory, Claudia Felser, Mark H. Fischer, Titus Neupert and Philip J. W. Moll
Nature Physics https://doi.org/10.1038/s41567-023-02374-z (2024)

On the dynamical stability of copper-doped lead apatite

Sun-Woo Kim, Kang Wang, Siyu Chen, Lewis J. Conway, G. Lucian Pascut, Ion Errea, Chris J. Pickard and Bartomeu Monserrat
npj Computational Materials 10, 16 (2024)

Electronic structure and lattice dynamics of 1T-VSe2: Origin of the three-dimensional charge density wave

Josu Diego, D. Subires, A. H. Said, D. A. Chaney, A. Korshunov, Gaston Gabarino, F. Diekmann, S. K. Mahatha, Victor Pardo, J. M. Wilkinson, J. S. Lord, J. Strempfer, Pablo J. Bereciartua Perez, S. Francoual, C. Popescu, M. Tallarida, J. Dai, Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Alexey Bosak, Francesco Mauri, K. Rossnagel, Adolfo Otero Fumega, Ion Errea and S. Blanco-Canosa
Physical Review B 109, 035133 (2024)