Electron-phonon interaction in Fe-based superconductors: Coupling of magnetic moments with phonons in LaFeAsO$_{1-x}$F$_{x}$

Abstract

The coupling of Fe magnetic moments in LaFeAsO$_{1-x}$F$_{x}$ with the As $A_{1g}$ phonon is calculated. We present first principles calculations of the atomic and electronic structure of LaFeAsO as a function of electron doping. We perform calculations using the virtual crystal approximation as well as supercell calculations with F substitutional impurity atoms. The results validate the virtual crystal approximation for the electronic structure near the Fermi level. Its is found that the electronic density of states at the Fermi level is maximum for x=0.125, enhancing the electron-phonon interaction. An additional increase of the electron-phonon parameter $\lambda$ is obtained if the coupling between the $A_{1g}$ phonon and the Fe magnetic moment is included. It is found that the electron-phonon interaction can be one order of magnitude larger than its value if no spin resolution is included in the calculation. The implications of these results on the superconducting transition are discussed