Effects of correlations and temperature on the electronic structures and related physical properties of FeSi and CoSi: a comprehensive study

J Phys Condens Matter. 2019 Apr 10;31(14):145602. doi: 10.1088/1361-648X/aafdce. Epub 2019 Jan 11.

Abstract

Here, we report detailed investigations of the temperature dependent (100-800 K) electronic structures of FeSi and CoSi by using a DFT+DMFT method where self-consistently calculated values of U and J are used. The calculated spectral functions are found to provide fairly good representation for the experimentally observed photoemission spectra for both the compounds. For FeSi, the density of states (DOS) closer to the Fermi level are found to increase with the increase in temperature up to 450 K and then they decrease, whereas, for CoSi DOS continuously decrease with an increase in temperature. The electronic states of FeSi are greatly influenced by electronic correlations while they are moderately influenced in CoSi. From momentum resolved spectral functions, the excitations have shown enhanced broadening with temperature rise in FeSi whereas an opposite behavior is observed in CoSi. In FeSi, the maximum effect of temperature on the lifetime of [Formula: see text] quasiparticles states is observed where it first decreases to 400 K and then increases, and finally becomes almost infinite at 800 K. The temperature dependent behavior of DOS and quasiparticle lifetime help us in understanding the experimentally observed electrical resistivity and Seebeck coefficient for these compounds. The calculated effective magnetic moment [Formula: see text] for Fe (∼2.5 [Formula: see text], which is closer to the experimental value) is temperature independent. The electronic structures of these compounds are showing the existence of mixed configurations with [Formula: see text] and [Formula: see text] for FeSi and CoSi, respectively. Average electrons in the d orbitals are found as ∼6.5 and ∼7.7 for FeSi and CoSi, respectively, with charge fluctuations [Formula: see text] 0.9 are obtained for both materials. This suggests that both the compounds are lying in the intermediate coupling regime of electronic correlations.