Magnetic Fluctuations and Superconducting Pairing in ϵ -iron

Abstract

We study Coulomb correlation effects and their role in superconductivity of ϵ-iron under pressure from 12 to 33 GPa by using a combination of density functional and dynamical mean-field theory. Our results indicate a persistence of the Fermi-liquid behavior below the temperature ∼1000K. The Coulomb correlations are found to substantially renormalize the density of states, reducing the distance from the peak to the Fermi level to 0.4 eV compared to 0.75 eV obtained in DFT calculations. We find significant antiferromagnetic correlations, which are accompanied by the formation of short-lived local magnetic moments. We use the obtained results as a starting point for construction of the multiband Bethe-Salpeter equation, which eigenvalues indicate that antiferromagnetic spin fluctuations may result in the superconducting pairing in ϵ-Fe. Moreover, the tendency to superconducting instability becomes weaker with the increase of pressure, which may explain the disappearance of superconductivity at ∼30GPa. © 2020 American Physical Society.