Origin of First-Order-Type Electronic and Structural Transitions in IrTe2

We have explored the origin of unusual first-order-type electronic and structural transitions in IrTe2, based on the first-principles total energy density functional theory analysis. We have clarified that the structural transition occurs through the interplay among the charge density wavelike lattice modulation with q(1/5) = (1/5, 0, 1/5), in-plane dimer ordering, and the uniform lattice deformation. The Ir-Ir dimer formation via a molecular-orbital version of the Jahn-Teller distortion in the Ir-Ir zigzag stripe is found to play the most important role in producing the charge disproportionation state. Angle-resolved photo-emission spectroscopy reveals the characteristic features of structural transition, which are in good agreement with the density functional theory bands obtained by the band-unfolding technique.open111411sciescopu