Ab-initio Theory of Fourier-transformed Quasiparticle Interference Maps and Application to the Topological Insulator Bi$_2$Te$_3$

Abstract: The quasiparticle interference (QPI) technique is a powerful tool that allows to uncover the structure and properties of electronic structure of a material combined with scattering properties of defects at surfaces. Recently this technique has been pivotal in proving the unique properties of the surface state of topological insulators which manifests itself in the absence of backscattering. In this work we derive a Green function based formalism for the ab initio computation of Fourier-transformed QPI images. We show the efficiency of our new implementation at the examples of QPI that forms around magnetic and non-magnetic defects at the Bi$_2$Te$_3$ surface. This method allows a deepened understanding of the scattering properties of topologically protected electrons off defects and can be a useful tool in the study of quantum materials in the future.