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

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arxiv 1302.5369 v2 pith:MNDHGRIV submitted 2013-02-21 cond-mat.str-el

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
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David J. Singh David Mandrus
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classification cond-mat.str-el
keywords structuraltransitionirte2phasebondinginstabilitylocalmodulation
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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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