Physics Commons^™

Tuning Properties Of Topological Insulators: An Ab-Initio Approach, Karunya Shailesh Shirali

LSU Doctoral Dissertations

This thesis develops a first-principles based approach to explore the tuning of topological properties of the tetradymite topological insulators. We begin by setting up a framework to systematically obtain the bulk and surface properties of topological insulators, treating the structural and electronic properties on an equal footing. We determine a consistent method for including the van der Waals interactions, which are responsible for the weak coupling between sets of atomic layers in this family of layered materials, which is important in obtaining accurate structural properties. We obtain close agreement with experimental values for both the bulk and surface states.

To …