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Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides

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Abstract

The iron pnictide and chalcogenide compounds are a subject of intensive investigations owing to their surprisingly high temperature superconductivity1. They all share the same basic building blocks, but there is significant variation in their physical properties, such as magnetic ordered moments, effective masses, superconducting gaps and transition temperature (Tc). Many theoretical techniques have been applied to individual compounds but no consistent description of the microscopic origin of these variations is available2. Here we carry out a comparative theoretical study of a large number of iron-based compounds in both their magnetic and paramagnetic states. Taking into account correlation effects and realistic band structures, we describe well the trends in all of the physical properties such as the ordered moments, effective masses and Fermi surfaces across all families of iron compounds, and find them to be in good agreement with experiments. We trace variation in physical properties to variations in the key structural parameters, rather than changes in the screening of the Coulomb interactions. Our results also provide a natural explanation of the strongly Fermi-surface-dependent superconducting gaps observed in experiments3.

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Figure 1: Ordered magnetic moments and mass enhancements in iron-based compounds.
Figure 2: Structure, orbital occupation and probability of selected atomic states of iron.
Figure 3: Fermi surface.

Change history

  • 23 September 2011

    In the version of this Letter originally published, BaFe2Se2 should have been BaFe2As2 in Figs 1 and 2. This error has been corrected in all versions of the Letter.

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Acknowledgements

Z.P.Y. and G.K. were supported by NSF DMR-0906943; K.H. was supported by NSF DMR-0746395. Part of the work (Z.P.Y.) was carried out under the auspices of a DoD National Security Science and Engineering Faculty Fellowship, through AFOSR grant FA 9550-10-1-0191. Acknowledgement (K.H.) is made to the donors of the American Chemical Society Petroleum Research Fund for partial support of this research.

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Z.P.Y. carried out the calculations. K.H. developed the DMFT code. Z.P.Y., K.H. and G.K. analysed the results and wrote the paper. Z.P.Y. led the project.

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Correspondence to Z. P. Yin.

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Yin, Z., Haule, K. & Kotliar, G. Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides. Nature Mater 10, 932–935 (2011). https://doi.org/10.1038/nmat3120

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