Density Functional Theory Calculations of Topological Insulators

摘要: Density functional theory (DFT) is an approach to overcome the intractability of interacting quantum mechanical many-body problems: DFT recasts equation into a set self-consistent noninteracting single-particle equations, so-called Kohn–Sham (KS) equations. This chapter gives overview some essential ideas underlying and considers one example widely used implementation DFT, plane-wave pseudopotential method. It focuses on two aspects indispensable for studying topological insulators (TIs): techniques including spin–orbit interactions (SOIs) evaluating Z2 invariants. The demonstrates how can be bismuth chalcogenides Bi2Se3 Bi2Te3 taken as generic examples bulk Tls. discusses their very basic properties such band structures, dispersions, spin textures states at surfaces these materials.