Sr$_3$Ir$_2$O$_7$F$_2$: Topochemical conversion of a relativistic Mott state into a spin-orbit driven band insulator
| Autor: | Peterson, Christi, Swift, Michael W., Porter, Zach, Clement, Raphaele J., Wu, Guang, Ahn, G. H., Moon, S. J., Chakoumakos, B. C., Ruff, Jacob P. C., Cao, Huibo, Van de Walle, Chris, Wilson, Stephen D. |
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| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 98, 155128 (2018) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.98.155128 |
| Popis: | The topochemical transformation of single crystals of Sr$_3$Ir$_2$O$_7$ into Sr$_3$Ir$_2$O$_7$F$_2$ is reported via fluorine insertion. Characterization of the newly formed Sr$_3$Ir$_2$O$_7$F$_2$ phase shows a nearly complete oxidation of Ir$^{4+}$ cations into Ir$^{5+}$ that in turn drives the system from an antiferromagnetic Mott insulator with a half-filled J$_{eff}=1/2$ 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 to the Ir metal ions of this compound. Comment: 10 pages, 7 figures |
| Databáze: | arXiv |
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