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Abstract:
We have explored the origin of unusual first-order-type electronic and
structural transitions in IrTe 2, 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
photoemission 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.
