Orbital selective local moment formation in iron: first principle route to an effective model

Details Orbital selective local moment formation in iron: first principle route to an effective model Orbital selective local moment formation in iron: first principle route to an effective model

2009-10-12

arxiv.org/abs/0910.2161v1

Phys. Rev. B 81, 045117 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

10 pages, 7 figures

Scientific paper

10.1103/PhysRevB.81.045117

We revisit a problem of theoretical description of alpha-iron. By performing LDA+DMFT calculations in the paramagnetic phase we find that Coulomb interaction and, in particular Hund exchange, yields the formation of local moments in e_g electron band, which can be traced from imaginary time dependence of the spin-spin correlation function. This behavior is accompanied by non-Fermi-liquid behavior of e_g electrons and suggests using local moment variables in the effective model of iron. By investigating orbital-selective contributions to the Curie-Weiss law for Hund exchange I=0.9 eV we obtain an effective value of local moment of e_g electrons 2p=1.04 mu_B. The effective bosonic model, which allows to describe magnetic properties of iron near the magnetic phase transition, is proposed.

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