Examining Topological Insulators and Topological Semimetals Using First Principles Calculations

The importance and promise that topological materials hold has been recently underscored by the award of the Nobel Prize in Physics in 2016 ``for theoretical discoveries of topological phase transitions and topological phases of matter." This dissertation explores the novel qualities and useful topologically protected surface states of topological insulators and semimetals.

Topological materials have protected qualities which are not removed by weak perturbations. The manifestations of these qualities in topological insulators are spin-momentum-locked surface states, and in Weyl and Dirac semimetals they are unconventional open surface states (Fermi arcs) with anomalous electrical transport properties. There is great promise in utilizing the topologically protected surface states in electronics of the future, including spintronics, quantum computers, and highly sensitive devices. Physicists and chemists are also interested in the fundamental physics and exotic fermions exhibited in topological materials and in heterostructures including them.

Chapter 1 provides an introduction to the concepts and methods of topological band theory. Chapter 2 investigates the spin and spin-orbital texture and electronic structures of the surface states at side surfaces of a topological insulator, Bi2Se3, by using slab models within density functional theory. Two representative, experimentally achieved surfaces are examined, and it is shown that careful consideration of the crystal symmetry is necessary to understand the physics of the surface state Dirac cones at these surfaces. This advances the existing literature by properly taking into account surface relaxation and symmetry beyond what is contained in effective bulk model Hamiltonians.

Chapter 3 examines the Fermi arcs of a topological Dirac semimetal (DSM) in the presence of asymmetric charge transfer, of the kind which would be present in heterostructures. Asymmetric charge transfer allows one to accurately identify the projections of Dirac nodes despite the existence of a band gap and to engineer the properties of the Fermi arcs, including spin texture. Chapter 4 investigates the effect of an external magnetic field applied to a DSM. The breaking of time reversal symmetry splits the Dirac nodes into topologically charged Weyl nodes which exhibit Fermi arcs as well as conventionally-closed surface states as one varies the chemical potential.