Fe-family of superconductors: Influence of Ni dopant on the superconductivity in BaFe2As2 crystal and the relaxation volume

ABSTRACTThe doped iron arsenides present outstanding properties, one of them is an unconventional superconductivity, an unusual coexistence of superconductivity and magnetism. We calculated the electronic structure of the pure and Ni-doped BaF e2As2 by the embedded cluster method at the electron correlation level; the latter is calculated through the second- order Møller Plesset perturbation theory. For the doped clusters, we calculated the relaxation of the first and second neighbors of the impurity by optimizing their positions in the cluster. The total electronic density is analyzed through natural bond orbitals and the population of each atomic orbital (basis function) is determined; the robustness of this determination is tested comparing results obtained for the unrelaxed and relaxed cluster. The orbital population analysis uncovers some properties of magnetism and superconductivity in BaFe2As2. From our results, linear elasticity allows us to estimate the relaxation volume of Ni impurity.