English

Magnetic exchange in $\alpha $-iron from the ab initio calculations in the paramagnetic phase

Strongly Correlated Electrons 2015-05-19 v2 Materials Science

Abstract

Applying the local density approximation (LDA) and dynamical mean field theory (DMFT) to paramagnetic α\alpha -iron, we revisit a problem of theoretical description of its magnetic properties. The analysis of local magnetic susceptibility shows that at sufficiently low temperatures T<1500KT<1500K, both, ege_{g} and t2gt_{2g} states equally contribute to the formation of the effective magnetic moment with spin S=1. The self-energy of t_{2g} states shows sizable deviations from Fermi-liquid form, which accompanies earlier found non-quasiparticle form of e_{g} states. By considering the non-uniform magnetic susceptibility we find that the non-quasiparticle form of ege_{g} states is crucial for obtaining ferromagnetic instability in α\alpha -iron. The main contribution to the exchange interaction, renormalized by the effects of electron interaction, comes from the hybridization between t2gt_{2g} and ege_{g} states. We furthermore suggest the effective spin-fermion model for α\alpha -iron, which allows us to estimate the exchange interaction from paramagnetic phase, which is in agreement with previous calculations in the ordered state within the LDA approaches.

Keywords

Cite

@article{arxiv.1411.1888,
  title  = {Magnetic exchange in $\alpha $-iron from the ab initio calculations in the paramagnetic phase},
  author = {P. A. Igoshev and A. V. Efremov and A. A. Katanin},
  journal= {arXiv preprint arXiv:1411.1888},
  year   = {2015}
}

Comments

5+2 pages, 4+2 figures