Stabilization mechanism of molecular orbital crystals in IrTe2

Tobias Ritschel, Quirin Stahl, Maximilian Kusch, Jan Trinckauf, Gaston Garbarino, Volodymyr Svitlyk, Mohamed Mezouar, Junjie Yang, Sang Wook Cheong, Jochen Geck

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Doped IrTe2 is considered a platform for topological superconductivity and therefore receives currently a lot of interest. In addition, the superconductivity in these materials exists in close vicinity to electronic order and the formation of molecular orbital crystals, which we explore here by means of high-pressure single crystal x-ray diffraction in combination with density functional theory. Our crystallographic refinements provide detailed information about the structural evolution as a function of applied pressure up to 42 GPa. Using this structural information for density functional theory calculations, we show that the local multicenter bonding in IrTe2 is driven by changes in the Ir-Te-Ir bond angle. When the electronic order sets in, this bond angle decreases drastically, leading to a stabilization of a multicenter molecular orbital bond. This unusual local mechanism of bond formation in an itinerant material provides a natural explanation for the different electronic orders in IrTe2. It further illustrates the strong coupling of the electrons with the lattice and is most likely relevant for the superconductivity in this material.

Original languageEnglish (US)
Article number325
JournalCommunications Physics
Issue number1
StatePublished - Dec 2022

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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