2011/09/30 by Jan M. Tomczak, K. Haule, G. Kotliar
Physics and Astronomy · #cond-mat.str-el #cond-mat.mtrl-sci
paper · pdf · doi:10.1073/pnas.1118371109
published as Proc. Natl. Acad. Sci. USA 109 (9) 3243-3246 (2012) · 4+ pages, and supplementary material
arxiv created 2012/02/13 · arxiv updated 2012/03/06
The intermetallic FeSi exhibits an unusual temperature dependence in its electronic and magnetic degrees of freedom, epitomized by the crossover from a low temperature non-magnetic 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 crossover 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 time scales. Finally, we make explicit suggestions for improving the thermoelectric performance of FeSi based systems.