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We report density functional calculations of the electronic structure andFermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via thevirtual crystal approximation. The results show that contrary to a rigid bandpicture, the density of states at the Fermi energy is only weakly dopingdependent and that the main effect of doping is a change in the relative sizesof the electron and hole Fermi surfaces as required by Luttinger's theory. Thisis a consequence of a change in As height with doping, in particular a shift ofAs towards Fe as holes are introduced in the Fe plane, as might be expectedfrom simple ionic considerations. The main effect of doping is therefore areduction in the degree of nesting of the Fermi surface. This provides aframework for understanding the approximate electron-hole symmetry in the phasediagrams of the Fe-As based superconductors.

Electronic Structure and Doping in BaFe$_2$As$_2$ and LiFeAs: Density Functional Calculations