Origin of the phase transition in IrTe2: structural modulation and local bonding instability

Huibo Cao; Bryan C. Chakoumakos; Xin Chen; Jiaqiang Yan; Michael A. McGuire; Hui Yang; Radu Custelcean; Haidong Zhou; David J. Singh; David Mandrus

doi:10.1103/PhysRevB.88.115122

Origin of the phase transition in IrTe2: structural modulation and local bonding instability

Strongly Correlated Electrons 2013-09-17 v2

Authors: Huibo Cao , Bryan C. Chakoumakos , Xin Chen , Jiaqiang Yan , Michael A. McGuire , Hui Yang , Radu Custelcean , Haidong Zhou , David J. Singh , David Mandrus

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Abstract

We used X-ray/neutron diffraction to determine the low temperature (LT) structure of IrTe2. A structural modulation was observed with a wavevector of k =(1/5, 0, 1/5) below Ts?285 K, accompanied by a structural transition from a trigonal to a triclinic lattice. We also performed the first principles calculations for high temperature (HT) and LT structures, which elucidate the nature of the phase transition and the LT structure. A local bonding instability associated with the Te 5p states is likely the origin of the structural phase transition in IrTe2.

Keywords

phase transition IrTe2 structural modulation local bonding instability X-ray diffraction neutron diffraction first principles calculations triclinic lattice

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@article{arxiv.1302.5369,
  title  = {Origin of the phase transition in IrTe2: structural modulation and local bonding instability},
  author = {Huibo Cao and Bryan C. Chakoumakos and Xin Chen and Jiaqiang Yan and Michael A. McGuire and Hui Yang and Radu Custelcean and Haidong Zhou and David J. Singh and David Mandrus},
  journal= {arXiv preprint arXiv:1302.5369},
  year   = {2013}
}

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6 pages, 6 figures

Origin of the phase transition in IrTe2: structural modulation and local bonding instability

Abstract

Keywords

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