Novel structural phases and superconductivity of iridium telluride under high pressures.

ABSTRACT: Transition metal selenide and telluride have recently receive considerable attention due to their possible structural relation to ferropnictide. Pressure is often used as an efficient way to modify the crystal or electronic structure that in many cases lead to new material states of interest. Here we search the structures of IrTe2 up to 150 GPa using crystal structure prediction techniques combining with ab initio calculations. Three new stable phases under high pressures are predicted, and their electronic structure properties, phonon spectra, and electron-phonon couplings are also investigated. Significant reconstructions of band structures and Fermi surfaces are found in these new phases. Calculated results show that while the C2/m-2 phase has bad metal behavior and very weak electron-p

SUBMITTER: Li B 

PROVIDER: S-EPMC4170196 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature