Breaking inversion symmetry induces excitonic peak in optical absorption of topological semimetal

In this work we present ab initio study on linear optical properties of Dirac and Weyl semimetals and tried to find the consequences of inversion symmetry breaking in the optical properties of topological semimetal. The real and imaginary part of dielectric function in addition to energy loss spectra of topological semimetal with and without inversion symmetry have been calculated within Random phase approximation (RPA) then the electron-hole interaction is included by solving the Bethe-Salpeter Equation (BSE) for the electron-hole Green's function. We find that the lack of inversion symmetry and spin-orbit interaction increases the density of states at Fermi level, giving rise to excitonic peak in optical absorption of topological semimetal. It is remarkable that the excitonic effects in high energy range of the spectrum are stronger than in the lower one. To explore the breaking of inversion symmetry related optical properties, we have investigated the optical properties of Dirac semimetals Na3Bi and BaPt and compared them to corresponding ones in Weyl semimetals NbP and Na3Bi0.75Sb0.25. Our calculations show that NbP, which lacks inversion symmetry, has high energy exciton at 10 and 10.8 eV. In contrast with Na3Bi, electron-hole interactions give rise to several weak peaks at different energy in the optical absorption of Na3Bi0.75Sb0.25 while its red shift is less pronounced.