Magnetic states of the two-leg-ladder alkali metal iron selenides AFe 2Se3

Qinlong Luo, Andrew Nicholson, Julián Rincón, Shuhua Liang, José Riera, Gonzalo Alvarez, Limin Wang, Wei Ku, German D. Samolyuk, Adriana Moreo, Elbio Dagotto

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

57 Citas (Scopus)


Recent neutron scattering experiments addressing the magnetic state of the two-leg-ladder selenide compound BaFe2Se3 have unveiled a dominant spin arrangement involving ferromagnetically ordered 2×2 iron superblocks, that are antiferromagnetically coupled among them (the ''block-AFM''state). Using the electronic five-orbital Hubbard model first-principles techniques to calculate the electronic hopping amplitudes between irons, and the real-space Hartree-Fock approximation to handle the many-body effects, here it is shown that the exotic block-AFM state is indeed stable at realistic electronic densities close to n∼6.0. Another state with parallel spins along the rungs and antiparallel along the legs of the ladders (the "CX" state) is close in energy. This state becomes stable in other portions of the phase diagrams, such as with hole doping, as also found experimentally via neutron scattering applied to KFe2Se3. In addition, the present study unveils other competing magnetic phases that could be experimentally stabilized by varying either n chemically or the electronic bandwidth by pressure. Similar results were obtained using two-orbital models, studied here via Lanczos and density-matrix renormalization group (DMRG) techniques. A comparison of the results obtained with the realistic selenides hopping amplitudes for BaFe2Se3 against those found using the hopping amplitudes for pnictides reveals several qualitative similarities, particularly at intermediate and large Hubbard couplings.

Idioma originalInglés estadounidense
Número de artículo024404
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
EstadoPublicada - ene. 8 2013
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Física de la materia condensada


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