Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations

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Mackinawite is a naturally occurring layer-type FeS mineral important in biogeochemical cycles and, more recently, in the development of microbial fuel cells. Conflicting results have been published as to the magnetic properties of this mineral, with Moessbauer spectroscopy indicating no magnetic ordering down to 4.2 K but density functional theory (DFT) predicting an antiferromagnetic ground state, similar to the Fe-based high-temperature superconductors with which it is isostructural and for which it is known that magnetism is suppressed by strong itinerant spin fluctuations. We investigated this latter possibility for mackinawite using photoemission spectroscopy, near-edge x-ray absorption fine structure spectroscopy, and DFT ... continued below

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Kwon, K.D.; Refson, K.; Bone, S.; Qiao, R.; Yang, W.; Liu, Z. et al. November 1, 2010.

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Mackinawite is a naturally occurring layer-type FeS mineral important in biogeochemical cycles and, more recently, in the development of microbial fuel cells. Conflicting results have been published as to the magnetic properties of this mineral, with Moessbauer spectroscopy indicating no magnetic ordering down to 4.2 K but density functional theory (DFT) predicting an antiferromagnetic ground state, similar to the Fe-based high-temperature superconductors with which it is isostructural and for which it is known that magnetism is suppressed by strong itinerant spin fluctuations. We investigated this latter possibility for mackinawite using photoemission spectroscopy, near-edge x-ray absorption fine structure spectroscopy, and DFT computations. Our Fe 3{sub s} core-level photoemission spectrum of mackinawite showed a clear exchange-energy splitting (2.9 eV) consistent with a 1 {micro}{sub B} magnetic moment on the Fe ions, while the Fe L-edge x-ray absorption spectrum indicated rather delocalized Fe 3{sub d} electrons in mackinawite similar to those in Fe metal. Our DFT computations demonstrated that the ground state of mackinawite is single-stripe antiferromagnetic, with an Fe magnetic moment (2.7 {micro}{sub B}) that is significantly larger than the experimental estimate and has a strong dependence on the S height and lattice parameters. All of these trends signal the existence of strong itinerant spin fluctuations. If spin fluctuations prove to be mediators of electron pairing, we conjecture that mackinawite may be one of the simplest Fe-based superconductors.

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  • Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 83; Journal Issue: 6; Related Information: Journal Publication Date: 2011

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  • Report No.: LBNL-4983E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 1048278
  • Archival Resource Key: ark:/67531/metadc846389

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • November 1, 2010

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  • May 19, 2016, 9:45 a.m.

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  • Sept. 29, 2017, 5:39 p.m.

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Kwon, K.D.; Refson, K.; Bone, S.; Qiao, R.; Yang, W.; Liu, Z. et al. Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations, article, November 1, 2010; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc846389/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.