
Lloyd Bldg, room 2.10
Phone: (+353) 18968454
E-mail: ireggnur@tcd.ie

I did my PhD studies in Trinity College Dublin in the computational spintronics group of Prof. Stefano Sanvito. These were focussed on the development of theoretical and computational tools for the first principles study of electronic transport properties of nanoscale devices and the application of these tools to systems of current interest. The ground state properties were studied within density functional theory (DFT) using the SIESTA code, and the transport properties were calculated using the non-equilibrium Green's functions (NEGF) formalism implemented in the SMEAGOL code. With these tools I investigated the transport properties of molecular junctions, and of Fe/MgO(100) single and double barrier tunnel junctions, with a special focus on the dependence of current and tunnel magnetoresistance ratio on the applied bias voltage. I currently work on the development of an ab initio electron transport code suited for large scale simulations. This implies the implementation of the NEGF method in a form that scales well with system size, that is numerically stable even for a large number of atoms, and that can be run efficiently on a large number of processors.