Publications

2025

1. Mode-coupling formulation of heat transport in anharmonic materials

   Castellano, Aloïs, Batista, J. P. Alvarinhas, Hellman, Olle, and Verstraete, Matthieu J.

   Phys. Rev. B, vol. 111, Mar, 2025

   [URL] [DOI]
2. Electron-mediated anharmonicity and its role in the Raman spectrum of graphene

   Erhardt, Nina Girotto, Castellano, Aloïs, Batista, J. P. Alvarinhas, Bianco, Raffaello, Lončarić, Ivor, Verstraete, Matthieu J., and Novko, Dino

   Nature Computational Materials, vol. 11, Apr, 2025

   [URL] [DOI]
3. Machine learning assisted canonical sampling (Mlacs)

   Castellano, Aloïs, Béjaud, Romuald, Richard, Pauline, Nadeau, Olivier, Duval, Clément, Geneste, Grégory, Antonius, Gabriel, Bouchet, Johann, Levitt, Antoine, Stoltz, Gabriel, and Bottin, François

   Computer Physics Communications, vol. 316, pp. 109730, Nov, 2025

   [URL] [DOI]

2024

1. TDEP: Temperature Dependent Effective Potentials

   Knoop, Florian, Shulumba, Nina, Castellano, Aloïs, Batista, J. P. Alvarinhas, Farris, Roberta, Verstraete, Matthieu J., Heine, Matthew, Broido, David, Kim, Dennis S., Klarbring, Johan, Abrikosov, Igor A., Simak, Sergei I., and Hellman, Olle

   Journal of Open Source Software, vol. 9, pp. 6150, Feb, 2024

   [URL] [DOI]
2. Huge anharmonic effects in delta plutonium

   Bottin, François, Béjaud, Romuald, Amadon, Bernard, Baguet, Lucas, Torrent, Marc, Castellano, Aloïs, and Bouchet, Johann

   Phys. Rev. B, vol. 109, Feb, 2024

   [URL] [DOI]
3. Impact of Spin-Entropy on the Thermoelectric Properties of a 2D Magnet

   Canetta, Alessandra, Volosheniuk, Serhii, Satheesh, Sayooj, Alvarinhas Batista, José Pedro, Castellano, Aloïs, Conte, Riccardo, Chica, Daniel George, Watanabe, Kenji, Taniguchi, Takashi, Roy, Xavier, Zant, Herre S. J., Burghard, Marko, Verstraete, Matthieu Jean, and Gehring, Pascal

   Nano Letters, vol. 24, pp. 6513–6520, Apr, 2024

   [URL] [DOI]
4. Experimental determination of the temperature- and phase-dependent elastic constants of FeRh

   Ourdani, D., Castellano, A., Vythelingum, A. K., Arregi, J. A., Uhlíř, V., Perrin, B., Belmeguenai, M., Roussigné, Y., Gourdon, C., Verstraete, M. J., and Thevenard, L.

   Phy. Rev. B, vol. 110, Jul, 2024

   [URL] [DOI]
5. Magnetic phase dependency of the thermal conductivity of FeRh from thermoreflectance experiments and numerical simulations

   Castellano, A., Alhada-Lahbabi, K., Arregi, J. A., Uhlíř, V., Perrin, B., Gourdon, C., Fournier, D., Verstraete, M. J., and Thevenard, L.

   Phys. Rev. Materials, vol. 8, Aug, 2024

   [URL] [DOI]

2023

1. Ab Initio Phase Diagram of Gold in Extreme Conditions

   Richard, P., Castellano, A., Béjaud, R., Baguet, L., Bouchet, J., Geneste, G., and Bottin, F.

   Phys. Rev. Lett., vol. 131, Nov, 2023

   [URL] [DOI]
2. Mode-coupling theory of lattice dynamics for classical and quantum crystals

   Castellano, Aloïs, Batista, J. P. Alvarinhas, and Verstraete, Matthieu J.

   J. Chem. Phys., vol. 159, Dec, 2023

   [URL] [DOI]

2022

1. Étude des effets de la température sur les combustibles nucléaires par une approche ab initio

   Castellano, Aloïs

   PhD thesis, Sorbonne université, Jan, 2022
2. Ab-initio canonical sampling based on variational inference

   Castellano, Aloïs, Bottin, François, Bouchet, Johann, Levitt, Antoine, and Stoltz, Gabriel

   Phys. Rev. B, vol. 106, Oct, 2022

   [URL] [DOI]

2021

1. Tuneable correlated disorder in alloys

   Chaney, D., Castellano, A., Bosak, A., Bouchet, J., Bottin, F., Dorado, B., Paolasini, L., Rennie, S., Bell, C., Springell, R., and Lander, G. H.

   Phys. Rev. Materials, vol. 5, Mar, 2021

   [URL] [DOI]

2020

1. Thermodynamic stabilization of γ-U-Mo alloys: Effect of Mo content and temperature

   Castellano, Aloïs, Bottin, François, Dorado, Boris, and Bouchet, Johann

   Phys. Rev. B, vol. 101, May, 2020

   [URL] [DOI]