Abstract:The electronic structure, magnetism and Fermi surface of a hole self-doped potential iron-based superconductor KCa 2 Fe 4 As 4 O 2 (12442) were studied by a first-principes DFT/GGA approach. The projection onto Wannier functions basis is proposed to calculate directly the self-doping value. In particular for KCa 2 Fe 4 As 4 O 2 it is 0.75 hole on Fe-3d states. Surprisingly, for the KCa 2 Fe 4 As 4 O 2 it was found that except the Fe-3d bands the O-2p bands also cross the Fermi level, which is quite anomalous b… Show more
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