Tight Binding Modelling of Materials

Abstract: In this project, a parametrized tight binding (TB) code is developed in order to describe the essential physics of real materials using a minimal model. We have used this code to compute the band structure of different materials where the primary inputs are the hopping parameters, obtained from a Nth ordermuffin-tin orbital (NMTO) method. The code has been tested for a single atom in a unit cell having only one effective orbital (Li) as well as for many atoms having more than one orbital (NiS and IrO2). A successful reproduction of the density functional theory band structure for all these three systems implies that this code can be applied in general to any real material. We have also analyzed the effect of various nearest neighbor interactions on the electronic structure of these systems.