First Principles Roadmap to Topological Insulators for Quantum Computing Applications

Topological insulators possess a bulk band gap like an ordinary insulator, but include protected conducting states on their surface. Time reversal symmetry and spin orbit interactions are responsible for the formation of topologically protected conducting states on the edge of these materials. In two-dimensional (2D) topological insulators, quantum spin Hall effect is dominant and are known as quantum spin Hall insulators. The novel spin polarized Dirac fermions are present at the surface of a three-dimensional (3D) topological insulator. In this chapter, the theoretical foundation for topological insulators that can be utilized for quantum computing applications, is reviewed on the basis of the first principle calculations employing density functional theory (DFT). The objective of the study is to perform a review of the theoretical calculations done on various topological insulator materials for estimating their structural, elastic, mechanical, electronic, optical and thermoelectric properties. A brief overview of the topological insulator materials suitable for quantum computing application are also included here.