Electronic and Magnetic Structure of Possible Iron Based Superconductor BaFe2Se3

Abstract

We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe2Se3 (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe2As2 and (K,Cs)Fe2Se2 superconductors. Without doping this system is antiferromagnetic with T_N^{exp}~250K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered "plaquettes" or "zigzags"), indistinguishable by neutron scattering. Using LSDA calculated exchange parameters we estimate Neel temperatures for both spin structures within the molecular field approximation and show τ_1 ("plaquettes") spin configuration to be more favorable than τ_2 ("zigzags").

5 pages, 4 figures

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• First-principles study of magnetic properties in Fe-ladder compound BaFe2S3
• Coexistence of localized and itinerant electrons in BaFe2X3 (X = S and Se) revealed by photoemission spectroscopy
• Electronic structure of iron-based superconductors: from pnictides to chalcogenides and other similar systems
• Strong electronic correlations and Fermi surface reconstruction in the quasi-one dimensional iron superconductor BaFe2S3
• New iron-based multiferroics with improper ferroelectricity
• Magnetism of BaFe2Se3 studied by Mössbauer spectroscopy
• Comparative Study of Electronic structure of New Superconductors (Sr,Ca)Pd2As2 and related compound BaPd2As2
• Momentum distribution and non-Fermi liquid behaviour in low-doped two-orbital model: finite-size cluster quantum Monte Carlo approach
• PhD Thesis: Electronic correlations in multiorbital systems