Origin of the phase transition in IrTe2: structural modulation and local bonding instability
Cao, Huibo · Chakoumakos, Bryan C. · Chen, Xin · Yan, Jiaqiang · McGuire, Michael A. · Yang, Hui · Custelcean, Radu · Zhou, Haidong · Singh, David J. · Mandrus, David
Original · EN
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.
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