Spin-Orbit Coupling-Determined Topological Phase: Topological Insulator and Quadratic Dirac Semimetals.

Abstract

Our work reveals a class of three-dimensional materials whose main features are dominated by d-orbital states. Their unique properties are derived from the low-energy states t2g. Without spin-orbital coupling (SOC), we find a triple degenerate point with a quadratic dispersion, demonstrated by an effective Hamiltonian. When SOC is included, the sign of SOC could determine the topological phases of materials: a negative SOC contributes a Dirac semimetal phase with a quadratic energy dispersion, whereas a positive SOC leads to a strong topological insulator phase. There exist clear surface states for the corresponding topological phases. Very interestingly, by application of a triaxial strain, the sequence of bands can be exchanged, as do the topological phases. In particular, there exists a 6-fold degenerate point under a critical strain. Furthermore, we use a uniaxial compressive/tensile strain, changing the quadratic Dirac point into a linear Dirac/strong topological insulator phase.