Electronic Structure, Electronic Transport, and Surface Dynamics

Study of electronic, structural, magnetic, and transport properties of condensed matter systems using mostly first-principle methods

N2 Electronic Structure

This theoretical and computational research line focuses on the study of the electronic, optical, magnetic and structural properties of condensed matter systems (solids, surfaces, nanostructured materials, nanoparticles) using mostly first-principles calculations.

Specific topics

  • Development and applications of first-principle methods in condensed matter.
  • Graphene thermoelectrics.
  • Carbon-based nanostructures, graphene, and cementitious materials.
  • Surface structure and dynamics of gas/surface interfaces.
  • Magnetic effects in low-dimensional systems.

Related publications

  1. Scientific article 1 Thermoelectric properties of the main species present in Portland cement
    R. O. Agbaoye, J. Janovec, A. Ayuela, and J. S. Dolado
    Cem. Concr. Res. 183, (2024).
  2. Scientific article 2 Understanding the photoinduced desorption and oxidation of CO on Ru(0001) using a neural network potential energy surface
    I. Zugec, A. Tetenoire, A. S. Muzas, Y. Zhang, B. Jiang, M. Alducin, and J. I. Juaristi
    JACS Au 4, 1997 (2024).
  3. Scientific article 3 Magnetically tunable supercurrent in dilute magnetic topological insulator-based Josephson junctions
    P. Mandal, S. Mondal, M. P. Stehno, S. Ilic, F. S. Bergeret, T. M. Klapwijk, C. Gould, and L. W. Molenkamp
    Nat. Phys. 20, 11223 (2024).
  4. Scientific article 4 Bistability between π-diradical open-shell and closed-shellstates in indeno[1,2-α]fluorene
    S. Mishra, M. Vilas-Varela, L. -A. Lieske, R. Ortiz, S. Fatayer, I. Roncevic, F. Albrecht, T. Frederiksen, D. Pena, and L. Gross
    Nat. Chem. 16, 755 (2024).
  5. Scientific article 5 Molecular bridge engineering for tuning quantum electronic transport and anisotropy in nanoporous graphene
    C. Moreno, X. D. de Cerio, M. Vilas-Varela, M. Tenorio, A. Sarasola, M. Brandbyge, D. Pena, A. Garcia-Lekue, and A. Mugarza
    J. Am. Chem. Soc. 145, 8988 (2023).
  6. Scientific article 6 Long-lived spin waves in a metallic antiferromagnet
    G. Poelchen, J. Hellwig, M. Peters, D. Y. Usachov, K. Kliemt, C. Laubschat, P. M. Echenique, E. V. Chulkov, C. Krellner, S. S. P. Parkin, D. V. Vyalikh, A. Ernst, and K. Kummer
    Nat. Commun. 14, 1 (2023).
  7. Scientific article 7 Characterizing the backscattered spectrum of Mie spheres
    M. Molezuelas-Ferreras, A. Nodar, M. Barra-Burillo, J. Olmos-Trigo, J. Lasa-Alonso, I. Gomez-Viloria, E. Posada, J. J. M. Varga, R. Esteban, J. Aizpurua, L. E. Hueso, C. Lopez, and G. Molina-Terriza
    Laser Photon. Rev. 18, (2024).
  8. Scientific article 8 Thioetherification of Br-mercaptobiphenyl molecules on Au(111)
    A. Barragan, R. Robles, L. Vitali, and N. Lorente
    Nano Lett. 23, 1350 (2023).
  9. Scientific article 9 Controlling the spin states of FeTBrPP on Au(111)
    X. Meng, J. Moeller, M. Mansouri, D. Sanchez-Portal, A. Garcia-Lekue, A. Weismann, C. Li, R. Herges, and R. Berndt
    ACS Nano 17, 1268 (2023).
  10. Scientific article 10 Magnetic interactions between radical pairs in chiral graphene nanoribbons
    T. Wang, S. Sanz, J. Castro-Esteban, J. Lawrence, A. Berdonces-Layunta, M. S. G. Mohammed, M. Vilas-Varela, M. Corso, D. Pena, T. Frederiksen, and D. G. de Oteyza
    Nano Lett. 22, 164 (2022).