Impact of electronic correlations on the equation of state and transport in $\epsilon$-Fe

L. V. Pourovskii (1, 2) , J. Mravlje (3) , M. Ferrero (2, 4, 5) , Olivier Parcollet (6) , I. A. Abrikosov (1)

1 LIU - Linköping University
2 CPHT - Centre de Physique Théorique [Palaiseau]
3 IJS - Jozef Stefan Institute [Ljubljana]
4 CNRS - Centre National de la Recherche Scientifique
5 CdF (institution) - Collège de France
6 IPHT - Institut de Physique Théorique - UMR CNRS 3681

We have obtained the equilibrium volumes, bulk moduli, equations of state of the ferromagnetic cubic $\alpha$ and paramagnetic hexagonal $\epsilon$ 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 $\epsilon$-Fe. Moreover, they enhance the effective mass of the quasiparticles and reduce their lifetimes across the $\alpha \to \epsilon$ transition leading to a step-wise increase of the resistivity, as observed in experiment. The calculated magnitude of the jump is significantly underestimated, which points to non-local correlations. The implications of our results for the superconductivity and non-Fermi-liquid behavior of $\epsilon$-Fe are discussed.

Domaines: Physique [physics]

L. V. Pourovskii, J. Mravlje, M. Ferrero, Olivier Parcollet, I. A. Abrikosov. Impact of electronic correlations on the equation of state and transport in $\epsilon$-Fe. Physical Review B, 2014, 90 (15), pp.155120. ⟨10.1103/PhysRevB.90.155120⟩. ⟨cea-01232842⟩