
Lloyd Bldg, room 2.21
Phone: (+353) 1 8968455
E-mail: trehcra@tcd.ie

Current Research: Development of tractable algorithms for solving the quantum mechanical many-body problem for strongly correlated atomic systems. I have implemented the LDA+U algorithm into the SIESTA density functional theory code and helped develop and implement the atomic self interaction correction algorithm (ASIC). I have applied these methods, along with the Trinity College, Dublin group’s non-equilibrium Green’s function code (SMEAGOL), to study the problems described below. The mechanisms behind magnetism in dilute magnetic semiconductors: My work has concentrated on ZnO which is the most promising candidate for introducing the electronic spin into a material from which it is feasible to make devices which utilize the electronic spin. This technology will allow many innovations in the semiconductor industry. Descriptions of the electronic structure of magnetic materials are incorrect with the standard energy functionals (LDA or GGA) and require the use of advanced functionals. Transport in multiferroic heterostructures. In a material consisting of a stack of alternating layers (heterostructure) of magnetic and nonmagnetic atoms, a small magnetic field can produce a large change in electrical resistance, this affect is known as giant magnetic resistance (GMR). The recent discovery of the GMR effect enabled the most recent jump in hard disk storage density. My recent work has been on calculating from first principles the electrical transport properties of layered devices (heterostructures) formed from materials that show more than one ferroic attribute (ferro-electric ferro-magnetic or ferro-elastic).