Electronic structure of the 344-type superconductors La3(Ni;Pd)4(Si;Ge)4 by ab initio calculations

Electronic structures of superconducting ternaries: La3Ni4Si4, La3Ni4Ge4, La3Pd4Si4, La3Pd4Ge4, and their non-superconducting counterpart, La3Rh4Ge4, have been calculated employing the full-potential local-orbital method within the density functional theory. Our investigations were focused particularly on densities of states (DOSs) at the Fermi level with respect to previous experimental heat capacity data, and Fermi surfaces (FSs) being very similar for all considered here compounds. In each of these systems, the FS originating from several bands contains both holelike and electronlike sheets possessing different dimensionality, in particular quasi-two-dimensional cylinders with nesting properties. A comparative analysis of the DOSs and FSs in these 344-type systems as well as in nickel (oxy)pnictide and borocarbide superconductors indicates rather similar phonon mechanism of their superconductivity.

► Electronic structures of La3(Ni;Pd)4(Si;Ge)4 superconductors are calculated.
► Their densities of states at the Fermi level are inversely proportional to TC’s.
► They have similar multi-band Fermi surfaces (FSs) with nesting features.
► The nesting may determine strong electron–phonon (Kohn) anomalies.