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 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).
  2. Scientific article 2 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).
  3. Scientific article 3 Role of the Magnetic Anisotropy in Atomic-Spin Sensing of 1 D 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).
  4. Scientific article 4 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).
  5. Scientific article 5 Band Depopulation of Graphene Nanoribbons Induced by Chemical Gatingwith 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).
  6. Scientific article 6 Magnetism of Topological Boundary States Induced by Boron Substitutionin 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).
  7. Scientific article 7 Spatial variation of a giant spin-orbit effect induces electronconfinement in graphene on Pb islands
    F. Calleja, H. Ochoa, M. Garnica, S. Barja, J. Jesus Navarro, A. Black, M. M. Otrokov, E. V. Chulkov, A. Arnau, A. L. Vazquez de Parga, F. Guinea, and R. Miranda
    Nat. Phys. 11, 43 (2015).