Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides: Supplementary online material

We use the combination of density functional theory and dynamical mean field theory (DFT+DMFT) [S1] as implemented in Ref. S2, which is based on the fullpotential linear augmented plane wave method implemented in Wien2K [S3], to carry out our first principles calculations. The electronic charge is computed selfconsistently on DFT+DMFT density matrix. The quantum impurity problem is solved by the continuous time quantum Monte Carlo method [S4, 5], using Slater form of the Coulomb repulsion in its fully rotational invariant form. We use the experimentally determined lattice structures, including the internal positions of the atoms (see Table I), from References S6–20. We use the paramagnetic tetragonal lattice structures, and neglect the weak structural distortions. This distortion has a very small effect on the size of the magnetic moment, proving that the magnetism has electronic rather than structural origin.