Topological phase transitions and optical properties of AB (A = Sc, Y and B = Sb, Bi) compounds

Abstract

In this study, we investigated some physical properties of AB (A = Sc, Y and B = Sb, Bi) compounds in different structural phases based on density functional theory. The effects of different hydrostatic pressures and biaxial strains on the band orders of AB compounds were investigated. The calculations were conducted with the Wien2k package in the presence of spin orbit coupling. The results showed that the topological d-p band inversion can be induced by appropriate compressive strains and spin orbit coupling. The topological phase of AB compounds was confirmed based on calculations of the Z2 topological invariant. The band inversions and strong topological phases of these compounds may make them suitable for appropriate applications in quantum computation and spintronics. Furthermore, we investigated and compared the optical properties of AB compounds, and the results indicated the high contributions of intraband transitions, high reflection, and negative real part of the dielectric function for these compounds near zero energy.