Accurate Tight-Binding Hamiltonians : Topological Insulators

In this work we report results of transport calculations for Topological Insulators using the recently developed pseudoatomic orbital projection technique(1-2). We construct a tight-biding Hamiltonian extract from an first-principles calculation. The Spin-Orbit effect is considered in two different forms. Direct from a DFT calculation, which involves a non collinear, and computational demanding, calculation. A more efficient approach, with comparable accuracy, is to introduce the SOC in a scalar relativistic tight-biding Hamiltonian using first order perturbation theory. We applied this methodology for 2D and 3D Topological Insulators. [1]- Phys. Rev. B 94, 165166 (2016). [2]- Phys. Rev. B 88, 165127 (2013).