Electronic band structure, stability, structural, and elastic properties of IrTi alloys

Abstract The structural properties and mechanical stabilities of B2-IrTi have been investigated using first-principle calculations. The elastic constants calculations indicate that the B2-IrTi is unstable to external strain and the softening of C 11 − C 12 triggers the B2-IrTi (cubic) to L1 0 -IrTi (tetragonal) phase transformation. Detailed electronic structure analysis revealed a Jahn–Teller-type band split that could be responsible for elastic softening and structure phase transition. The cubic–tetragonal transition is accompanied by a reduction in the density of states (DOS) at the Fermi level and the d-DOS of Ti at Fermi level plays a decisive role in destabilizing the B2-IrTi phase.