Vacancy-driven orbital and magnetic order in (K,Tl,Cs) y Fe 2-x Se 2

Lv, Weicheng; Lee, Wei-Cheng; Phillips, Philip

doi:10.1103/PhysRevB.84.155107

Title: Vacancy-driven orbital and magnetic order in (K,Tl,Cs) $_{y}$ Fe $_{2 - x}$ Se $_{2}$

Journal Article · Sat Oct 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.84.155107· OSTI ID:1385602

Lv, Weicheng; Lee, Wei-Cheng; Phillips, Philip

We investigate the effects of the √ 5 × √ 5 Fe vacancy ordering on the orbital and magnetic order in (K,Tl,Cs) y Fe 2 - x Se 2 using a three-orbital ( t 2 g ) tight-binding Hamiltonian with generalized Hubbard interactions. We find that vacancy order enhances electron correlations, resulting in the onset of a block antiferromagnetic phase with large moments at smaller interaction strengths. In addition, vacancy ordering modulates the kinetic energy differently for the three t 2 g orbitals. This results in a breaking of the degeneracy between the d x z and d y z orbitals on each Fe site, and the onset of orbital order. Consequently, we obtain a novel inverse relation between orbital polarization and the magnetic moment. We predict that a transition from high-spin to low-spin states accompanied by a crossover from orbitally-disordered to orbitally-ordered states will be driven by doping the parent compound with electrons, which can be verified by neutron scattering and soft x-ray measurements.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Emergent Superconductivity (CES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: AC02-98CH10886

OSTI ID:: 1385602

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 15; Related Information: CES partners with Brookhaven National Laboratory (BNL); Argonne National Laboratory; University of Illinois, Urbana-Champaign; Los Alamos National Laboratory; ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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Title: Vacancy-driven orbital and magnetic order in (K,Tl,Cs) y Fe 2 - x Se 2

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Title: Vacancy-driven orbital and magnetic order in (K,Tl,Cs) $_{y}$ Fe $_{2 - x}$ Se $_{2}$