I am an expert in the field of first principles simulation of the electronic, magnetic and spin transport properties of nanomaterials, such as  semiconductor nanowires, 1D and 2D carbon or BN nanostructures, hybrid organic-inorganic nanosystems, ferroelectrics, multiferroics… I use cutting-edge Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) techniques to achieve high accuracy in my predictions. In this framework I investigate novel nanomaterials for applications in nanoelectronics and spintronics.

Research lines

Current and Past Collaborations (alphabetical)

  • Prof. Jean-Christophe Charlier (Universite’ catholique de Louvain)
  • Dr. Monica Garcia-Mota (SIMUNE Atomistics)
  • Prof. Nicole Grobert (Oxford University)
  • Prof. Benoit Hackens (Universite’ catholique de Louvain)
  • Prof. Riccardo Mazzarello (RWTH Aachen University)
  • Prof. Carola Meyer (Osnabrück University)
  • Prof. Markus Morgenstern (RWTH Aachen University)
  • Prof. Pablo Ordejon (ICN2)
  • Prof. Stephan Roche (ICN2)
  • Prof. Christoph Stampfer (RWTH Aachen University)
  • Prof. Sergio Valenzuela (ICN2)
  • Prof. Matthieu J. Verstraete (Liège University)


My research work is or has been performed using the following codes:

SIESTA/TranSIESTA, ABINIT, QuantumEspresso + YAMBO, VASP, and SMEAGOL (quantum electron transport).

The images presented in this web site have been produced with XCrySDen or VESTA visualization software.