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 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).
  2. Scientific article 2 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).
  3. Scientific article 3 Thioetherification of Br-mercaptobiphenyl molecules on Au(111)
    A. Barragan, R. Robles, L. Vitali, and N. Lorente
    Nano Lett. 23, 1350 (2023).
  4. Scientific article 4 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).
  5. Scientific article 5 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).
  6. Scientific article 6 Role of the magnetic anisotropy in atomic-spin sensing of 1D molecular chains
    C. Waeckerlin, A. Cahlik, J. Goikoetxea, O. Stetsovych, D. Medvedeva, J. Redondo, M. Svec, B. Delley, M. Ondracek, A. Pinar, M. Blanco-Rey, J. Kolorenc, A. Arnau, and P. Jelinek
    ACS Nano 16, 16402 (2022).
  7. Scientific article 7 Topological phase transition in chiral graphene nanoribbons: from edgebands to end states
    J. Li, S. Sanz, N. Merino-Diez, M. Vilas-Varela, A. Garcia-Lekue, M. Corso, D. G. de Oteyza, T. Frederiksen, D. Pena, and J. Ignacio Pascual
    Nat. Commun. 12, 1 (2021).
  8. Scientific article 8 Enhancement of spin-charge conversion in dilute magnetic alloys by Kondo screening
    C. Huang, V. Tokatly, and M. A. Cazalilla
    Phys. Rev. Lett. 127, 17 (2021).
  9. Scientific article 9 Band depopulation of graphene nanoribbons induced by chemical gating with amino groups
    J. Li, P. Brandimarte, M. Vilas-Varela, N. Merino-Diez, C. Moreno, A. Mugarza, J. Saez Mollejo, D. Sanchez-Portal, D. Garcia de Oteyza, M. Corso, A. Garcia-Lekue, D. Pena, and J. Ignacio Pascual
    ACS Nano 14, 1895 (2020).
  10. Scientific article 10 Magnetism of topological boundary states induced by boron substitution in graphene nanoribbons
    N. Friedrich, P. Brandimarte, J. Li, S. Saito, S. Yamaguchi, I. Pozo, D. Pena, T. Frederiksen, A. Garcia-Lekue, D. Sanchez-Portal, and J. Ignacio Pascual
    Phys. Rev. Lett. 125, 14 (2020).