Origin of first-order-type electronic and structural transitions in IrTe2

Kyoo Kim, Sooran Kim, K. T. Ko, Hwangho Lee, J. H. Park, J. J. Yang, S. W. Cheong, B. I. Min

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41 Scopus citations

Abstract

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 q1/5 = (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.

Original languageEnglish (US)
Article number136401
JournalPhysical Review Letters
Volume114
Issue number13
DOIs
StatePublished - Mar 31 2015
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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