Stabilization mechanism of molecular orbital crystals in IrTe2

Abstract

The transition metal dichalcogenide IrTe2 is a candidate system to realise topological superconductivity, a sought-after state which could host Majorana fermions, and hence is of interest to the field of quantum computing. Here, the authors combine high-pressure X-ray diffraction and DFT calculations to investigate the evolution in the crystal- and electronic structure of IrTe2 as a function of pressure, highlighting the role of the Te-Ir-Te bond angle.