Electronic and Phonon Structures of BaFe2As2 Superconductor by Ab-initio Density Functional Theory

Electronic and phonon structures of the BaFe₂As₂ superconductor in the magnetic–orthorhombic phase have been investigated by the ab-initio density functional theory using the pseudopotential Quantum Espresso code. Density of state and electronic band structure for this phase has been studied, but phonon dispersion has been obtained only for the nonmagnetic–orthorhombic phase. Electronic band structure and density of states are in good agreement with other calculations in the literature. The electronic state near the Fermi energy are essentially made from Fe3d and As4p orbital that indicate in-plane conductivity in FeAs layers in this system. Comparing calculated phonon dispersions with experimental data justify magnetic dependence of some phonon modes.