Computational investigation of new topological candidate showing multiple Dirac crossings near Fermi Energy*

Topological materials have been attracting considerable attention due to their exotic physical properties. Utilizing first-principles methods, we predict a new topological candidate of structure type in the tetragonal p4/nmm space group (no.129) closely match with the existing ZrSiS ternary compound. The electronic band structure displays several Dirac crossings with the coexistence of both type I and type II Dirac points. Remarkably, type I Dirac crossings are robust against the spin-orbital coupling, and type II Dirac crossings are protected by the spin-orbital coupling. Formation energy calculation through the density functional theory (DFT) allows us to predict the stability of the structure. Elastic constants calculations verify the Born mechanical stability criteria of the compound. The compound is suggested for further studies for Dirac electrons.