An investigation of the interrelationship between pressure and correlation in LaFeAsO under pressure

Abstract: Here, we investigated the interrelationship between pressure and correlation in the LaFeAsO compound by the density functional theory method combined with the dynamical mean field theory (DFT+DMFT) method. The spectral function and the occupation number (ON) of Fe-3d orbitals at different pressures were extracted from the calculations, and the importance of the role of correlation in superconductivity in iron-based compounds was indicated. The measured ON of Fe-3d orbitals demonstrated charge transfer between them and also the crucial role of the Fe-3dxy (xy) orbital in superconductivity in these materials. A switching behavior between high and low TC through decreasing the correlation was observed in our calculations, originating from the orbital switching. This shows the significant role of the orbital degrees of freedom in iron-based superconductors.