Impact of electronic correlations on the equation of state and transport in ε -Fe

We have obtained the equilibrium volumes, bulk moduli, and equations of state of the ferromagnetic cubic α and paramagnetic hexagonal ε phases of iron in close agreement with experiment using an ab initio dynamical mean-field-theory approach. The local dynamical correlations are shown to be crucial for a successful description of the ground-state properties of paramagnetic ε-Fe. Moreover, they enhance the effective mass of the quasiparticles and reduce their lifetimes across the α→ε transition, leading to a stepwise increase of the resistivity, as observed in experiment. The calculated magnitude of the jump is significantly underestimated, which points to nonlocal correlations. The implications of our results for the superconductivity and non-Fermi-liquid behavior of ε-Fe are discussed.