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


PhD Students

  • Mrs. Atefeh Hassanieh (Lund University)
  • Mr. Andrea Neroni (Forschungszentrum Jülich)
  • Mr. Sven Borghardt (RWTH Aachen/FZJülich)

Previous Master Students

  • Mr. Duncan Johnstone (Oxford University 2014, now PhD student at Cambridge University)
  • Mr. Sven Borghardt (RWTH Aachen/FZ Jülich 2015. Now PhD student at RWTH Aachen/FZJülich)


My research work is or has been performed using the following codes:
SIESTA, ABINIT, VASP, and SMEAGOL (quantum electron transport).

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