TY - JOUR
T1 - Origin of the phase transition in IrTe2
T2 - Structural modulation and local bonding instability
AU - Cao, Huibo
AU - Chakoumakos, Bryan C.
AU - Chen, Xin
AU - Yan, Jiaqiang
AU - McGuire, Michael A.
AU - Yang, Hui
AU - Custelcean, Radu
AU - Zhou, Haidong
AU - Singh, David J.
AU - Mandrus, David
PY - 2013/9/12
Y1 - 2013/9/12
N2 - 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 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 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 IrTe 2.
AB - 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 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 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 IrTe 2.
UR - http://www.scopus.com/inward/record.url?scp=84884821891&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.88.115122
DO - 10.1103/PhysRevB.88.115122
M3 - Article
AN - SCOPUS:84884821891
SN - 1098-0121
VL - 88
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 11
M1 - 115122
ER -