Origin of the phase transition in IrTe<mml:mrow/>2: Structural modulation and local bonding instability

2013/02/28 by Huibo Cao, Bryan C. Chakoumakos, Xin Chen +7
Chemistry · Materials Science · Physics and Astronomy · #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Inorganic Chemistry and Materials #Iron-based superconductors research #Materials science #Neutron diffraction #Organic and Molecular Conductors Research #Phase transition #Physics #Triclinic crystal system #cond-mat.str-el #msc:74.40.Kb #msc:74.62.Bf #msc:74.70.-b #msc:74.70.Ad #msc:74.70.Xa

paper · pdf · doi:10.1103/physrevb.88.115122

published as Phys. Rev. B 88, 115122 (2013) · 6 pages, 6 figures

arxiv created 2013/07/18 · openalex publication_date 2013/09/12 · arxiv updated 2013/09/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

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

Citations

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