Signatures of electronic correlations in iron silicide.

Proceedings of the National Academy of Sciences of the United States of America
Jan M TomczakG Kotliar

Abstract

The intermetallic FeSi exhibits an unusual temperature dependence in its electronic and magnetic degrees of freedom, epitomized by the cross-over from a low-temperature nonmagnetic semiconductor to a high-temperature paramagnetic metal with a Curie-Weiss-like susceptibility. Many proposals for this unconventional behavior have been advanced, yet a consensus remains elusive. Using realistic many-body calculations, we here reproduce the signatures of the metal-insulator cross-over in various observables: the spectral function, the optical conductivity, the spin susceptibility, and the Seebeck coefficient. Validated by quantitative agreement with experiment, we then address the underlying microscopic picture. We propose a new scenario in which FeSi is a band insulator at low temperatures and is metalized with increasing temperature through correlation induced incoherence. We explain that the emergent incoherence is linked to the unlocking of iron fluctuating moments, which are almost temperature independent at short timescales. Finally, we make explicit suggestions for improving the thermoelectric performance of FeSi based systems.

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Citations

Apr 11, 2014·Proceedings of the National Academy of Sciences of the United States of America·Cédric WeberMike C Payne
Apr 11, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jan M Tomczak
Jan 12, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paromita Dutta, Sudhir K Pandey
Nov 28, 2015·Nature Communications·S KrannichF Weber
Jul 16, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·G A ValkovskiyS V Grigoriev
Jul 22, 2015·Physical Review Letters·M BattiatoK Held
Jun 26, 2015·Angewandte Chemie·Nicholas P CaltaMercouri G Kanatzidis
Mar 14, 2018·Proceedings of the National Academy of Sciences of the United States of America·Yao ZhangKazuyoshi Yoshimura
Jul 30, 2016·Physical Review Letters·Jernej Mravlje, Antoine Georges
Apr 4, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·W MiillerM C Aronson
Aug 28, 2019·Materials·Dmitry A Pshenay-Severin, Alexander T Burkov
Apr 22, 2021·Proceedings of the National Academy of Sciences of the United States of America·Biao YangJohannes V Barth
Nov 20, 2015·Journal of Chemical Theory and Computation·Louis P LeeThomas A Manz
Jul 12, 2019··Paromita DuttaSudhir K. Pandey
May 24, 2017··V. R. GorliA. K. Mishra

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