Research
Interests
My research interests encompass a variety of aspects in materials science spanning over different length and time scales. I use first principles electronic structure calculations ( Density Functional Theory) to study surface properties (relaxations, chemisorption etc ..) and to gain insight into the nature of the environment dependent interatomic bonding.
I use model potentials to perform extensive studies of temperature/time dependent properties of complex/low symmetry systems. These studies include:
1) Structure, vibrational dynamics and thermodynamics of stepped and kinked surfaces, adsorbates, adsorbed islands and nanocrystals of several metals. These calculations are performed using a real space Green's function technique and a slab method.
2) Temperature dependent structural changes near and at metal surfaces using Molecular Dynamics (MD) simulations and free energy minimizations in the quasiharmonic approximation.
3) (MD) simulations to study atom manipulations on surfaces using STM and AFM tips and the changes of the landscape of the potential energy surface caused by the tip.
4) Structure dynamics and thermodynamics of surfaces of alloys for the ordered and disordered surfaces. Segregation profiles at and near alloy surfaces using Monte Carlo (MC) simulations.
Finally, to bridge the structure/length and time gaps between accurate ab initio calculations and real applications, I'm also interested in the building of robust model interatomic potentials.
