Optical and transport properties and the structural identification of IrTe2

Kyoo Kim, Sooran Kim, and B. I. Min
Phys. Rev. B 90, 195136 – Published 19 November 2014

Abstract

IrTe2 exhibits a structural phase transition at Ts280 K. Utilizing the density functional theory, we have simulated optical spectra above and below Ts. Simulated optical absorption spectra for a specific (5X) structure show great agreement with experimental data below Ts, which provides the structural identification of IrTe2 at low temperature. Comparison between experimental and calculated optical spectra also indicates that the Ir-Ir dimer formation governs the optical transition over the wide energy window of the low frequency part. The analysis of Fermi surfaces and band dispersions supports the effects of dimerization on the optical spectra at the low frequency region. The conductivity calculation based on the Boltzmann transport theory within the constant relaxation time approximation reveals that the dimensional reduction as well as the change of conducting plane takes place during the structural transition of IrTe2.

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  • Received 11 August 2014
  • Revised 21 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.195136

©2014 American Physical Society

Authors & Affiliations

Kyoo Kim1,2,*, Sooran Kim1, and B. I. Min1,†

  • 1Department of Physics, Pohang University of Science and Technology, Pohang 790-784, Korea
  • 2c_CCMR, Pohang University of Science and Technology, Pohang 790-784, Korea

  • *kyoo@postech.ac.kr
  • bimin@postech.ac.kr

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Vol. 90, Iss. 19 — 15 November 2014

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