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

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

doi:10.1103/PhysRevLett.114.136401

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

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Ko, K.-T.
Kyung-Tae Ko, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kim, K., Kim, S., Ko, K.-T., Lee, H., Park, J.-H., Yang, J. J., et al. (2015). Origin of First-Order-Type Electronic and Structural Transitions in IrTe₂. Physical Review Letters, 114(13): 136401, pp. 1-5. doi:10.1103/PhysRevLett.114.136401.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-BF87-9

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.