Electronic Structure, Electronic Transport, and Surface Dynamics
Study of electronic, structural, magnetic, and transport properties of condensed matter systems using mostly first-principle methods
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 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 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 Thioetherification of Br-mercaptobiphenyl molecules on Au(111)
A. Barragan, R. Robles, L. Vitali, and N. Lorente
Nano Lett. 23, 1350 (2023). -
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 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 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 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 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 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 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).