Magnetoelastic properties of Fe superconductors via ab-initio DFT calculations

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We propose an ab-initio study of the interplay between magnetic and lattice properties in Fe superconductors, combining complimentary ab-initio approaches: linear response calculations of phonons and electron-phonon coupling, and self-consistent spin-spiral calculations. We will extend the existing formalism and computational techniques to the specific case of Fe pnictides, considering the effect of an AFM electronic ground state on Migdal-Eliashberg theory of electron-phonon interaction and the problem of magnon calculations for complex compounds. We will then apply these techniques to selected Fe-based superconductors, to understand the material dependence of their magnetic and superconducting properties. Combining the two approaches, we will address the problems of magnonphonon coupling and of the phase diagram under pressure of chalchogenides and arsenides. Our study will allow us to draw conclusive statements on the nature of the mediator for superconductivity in Fe pnictides and chalchogenides.