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

Autor:	Cao, Huibo, Chakoumakos, Bryan C., Chen, Xin, Yan, Jiaqiang, McGuire, Michael A., Yang, Hui, Custelcean, Radu, Zhou, Haidong, Singh, David J., Mandrus, David
Rok vydání:	2013
Předmět:	Condensed Matter - Strongly Correlated Electrons 74.70.-b 74.70.Xa 74.40.Kb 74.62.Bf 74.70.Ad
Zdroj:	Phys. Rev. B 88, 115122 (2013)
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.88.115122
Popis:	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. Comment: 6 pages, 6 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1302.5369 Zobrazit plný text záznamu View this record from Arxiv