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We introduce a first principles approach to determine the strength of the electronic correlations based on the fully self consistent GW approximation. The approach provides a seamless interface with dynamical mean field theory, and gives good results for well studied correlated materials such as NiO. Applied to the recently discovered iron arsenide materials, it accounts for the noticeable correlation features observed in optics and photoemission while explaining the absence of visible satellites in X-ray absorption experiments and other high energy spectroscopies.
Elucidating the nature of the magnetic ground state of iron-based superconductors is of paramount importance in unveiling the mechanism behind their high temperature superconductivity. Until recently, it was thought that superconductivity emerges onl
A novel feature of the iron arsenides is the magnetoelastic coupling between the long wavelength in-plane strains of the lattice and the collective spin fluctuations of the electrons near the magnetic ordering wavevectors. Here, we study its microsco
NdFeAsO0.88F0.12 belongs to the recently discovered family of high-TC iron-based superconductors. The influence of high pressure on transport properties of this material has been studied. Contrary to La-based compounds, we did not observe a maximum i
In the temperature-concentration phase diagram of most iron-based superconductors, antiferromagnetic order is gradually suppressed to zero at a critical point, and a dome of superconductivity forms around that point. The nature of the magnetic phase
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of the electr