Effect of the distortion of FeX4 (X = P,As) tetrahedron for the electronic structure of iron-pnictide system

We have performed an ab initio band structure calculation for the new high-T_c related iron-pnictide compounds LaFeXO (X = P, As), BaFe₂As₂, CaFe₂As₂ and LiFeAs (X = P, As). We found that LaFeXO and CaFe₂As₂ have many similarities in their band structures, which is expected by an ionic model. We found that the degree of distortion of FeAs₄ tetrahedra in LaFeAsO considerably changes the slope of the density of states near the Fermi level, and this result may explain why REFeAsO (RE = Nd, Sm, …) have higher T_c than LaFeAsO when electrons are doped. For all the above compounds, the density of states at the Fermi level decreases when X atoms approaches to the Fe–Fe plane, which means that the hybridization between Fe and X orbitals considerably expands the Fe d-bands.