2018/10/06 by Christi Peterson, Michael W. Swift, Zach Porter +12
Chemistry · Physics and Astronomy · #Advanced Condensed Matter Physics #Antiferromagnetism #Band gap #Chemistry #Condensed matter physics #Crystallography #Materials science #Mott insulator #Physics #Physics of Superconductivity and Magnetism #Topological Materials and Phenomena #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.98.155128
published as Phys. Rev. B 98, 155128 (2018) · 10 pages, 7 figures
arxiv created 2018/10/06 · openalex created_date 2018/10/12 · openalex publication_date 2018/10/16 · arxiv updated 2018/10/22 · openalex updated_date 2026/08/06
The topochemical transformation of single crystals of Sr3Ir2O7 into Sr3Ir2O7F2 is reported via fluorine insertion. Characterization of the newly formed Sr3Ir2O7F2 phase shows a nearly complete oxidation of Ir4+ cations into Ir5+ that in turn drives the system from an antiferromagnetic Mott insulator with a half-filled Jeff=1/2 band into a nonmagnetic J=0 band insulator. First principles calculations reveal a remarkably flat insertion energy that locally drives the fluorination process to completion. Band structure calculations support the formation of a band insulator whose charge gap relies on the strong spin-orbit coupling inherent in the Ir metal ions of this compound.