Effective band structure of Ru-doped BaFe2As2

The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements.

Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe₂As₂ superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.