Density functional study of BaNi2As2: Electronic structure, phonons, and electron-phonon superconductivity

We investigate the properties of BaNi(2)As(2) using first-principles calculations. The band structure has a similar shape to that of BaFe(2)As(2), and in particular shows a pseudogap between a manifold of six heavy d electron bands and four lighter d bands, i.e., at an electron count of six d electrons per Ni. However, unlike BaFe(2)As(2), where the Fermi energy occurs at the bottom of the pseudogap, the two additional electrons per Ni in the Ni compound place the Fermi energy in the upper manifold. Thus BaNi(2)As(2) has large Fermi surfaces very distinct from BaFe(2)As(2). Results for the phonon spectrum and electron-phonon coupling are consistent with a classification of this material as a conventional phonon-mediated superconductor although spin fluctuations and nearness to magnetism may be anticipated based on the value of N(E(F)).