Role of fluorine in the iron pnictides: phonon softening and effective hole doping.
Using a first-principles approach, we investigate the influence of fluorine doping on the electronic structure, lattice dynamics, and electron-phonon coupling in LaFeAsO. In order to explore properties which are not described by the virtual crystal approximation, we explicitly simulate the F doping using a supercell model. Our analysis reveals that the relaxation of the crystal lattice around the dopant modifies the lattice dynamics in agreement with recent experimental data. In addition, we ...Expand abstract
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