Electronic, Structural, and Magnetic Properties of Hole-Doped Iron-Based Superconductors Using First Principle Study

Electronic, structural, and magnetic properties of Li0.5FeAs, Na0.5FeAs, and K0.5FeAs were investigated using ab initio method. The crystal structure of undoped compounds, LiFeAs, NaFeAs, and KFeAs, is found to be tetragonal with P4/nmm space group, while those of hole-doped compounds is body centered tetragonal with I4/mmm space group. Based on the total energy values obtained in the case of undoped compounds, it has been inferred the presence of antiferromagnetic ordering, while those in the case of hole-doped compounds, the ferromagnetic (FM) ground state may be present. As the density of states at the Fermi level increases with hole doping, it has been concluded that superconductivity might have arisen due to the enhancement in the density of state values. Finally, from the Fermi surface studies of hole-doped compounds, it has been concluded that due to nesting across the Brillouin zone boundary, the ferromagnetism and superconductivity might be coexisting.