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We have performed extensive ab initio calculations to investigate phonondynamics and their possible role in superconductivity in BaFe2As2 and relatedsystems. The calculations are compared to inelastic neutron scattering datathat offer improved resolution over published data [Mittal et al., PRB 78104514 (2008)], in particular at low frequencies. Effects of structural phasetransition and full/partial structural relaxation, with and without magneticordering, on the calculated vibrational density of states are reported. Phononsare best reproduced using either the relaxed magnetic structures or theexperimental cell. Several phonon branches are affected by the subtlestructural changes associated with the transition from the tetragonal to theorthorhombic phase. Effects of phonon induced distortions on the electronic andspin structure have been investigated. It is found that for some vibrationalmodes, there is a significant change of the electronic distribution and spinpopulations around the Fermi level. A peak at 20 meV in the experimental datafalls into the pseudo-gap region of the calculation. This was also the casereported in our recent work combined with an empirical parametric calculation[Mittal et al., PRB 78 104514 (2008)]. The combined evidence for the couplingof electronic and spin degrees of freedom with phonons is relevant to thecurrent interest in superconductivity in BaFe2As2 and related systems.

physical review. b, condensed matter and materials physics

Ab initio lattice dynamics simulations and inelastic neutron scattering  spectra for studying phonons in BaFe2As2: Effect of structural phase  transition, structural relaxation and magnetic ordering