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VOLUME 95 (2012) | ISSUE 1 | PAGE 37
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_{\rm N}^{\exp}\sim250 K 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 τ1 ("plaquettes") spin configuration to be more favorable than τ2 ("zigzags").