Publication Type
Journal
Journal Name
Physical Review B
Publication Date
Page Number
115122
Volume
88
Issue
11
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 Ts285 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.
