Abstract
ABSTRACTWe present a first principles study of the electronic and magnetic properties of Fe-based pnicitdes superconductors as a function of pressure and doping. We show that the magnetic phase and a local magnetic moment persists at doping level quite larger than what found in experiments and the pressure phase diagram consists of a paramagnetic, antiferromagnetic and non-magnetic phases.Although this result calls for the inclusion of long-wavelength or local fluctuations of iron magnetic moment and non-hydrostatic pressure effects, in order to improve the theoretical description of real experimental conditions, recent photoemission experiments[1] reconcile these DFT results, showing a local magnetic moment on Fe site different from zero in the paramagnetic, antiferromagnetic and the superconducting phase.
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