Elastic and electronic properties of the new perovskite-like superconductor ZnNNi₃ in comparison with MgCNi₃

Abstract

Full-potential linearized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential has been applied for the study of structural, elastic, and electronic properties of the newly synthesized nitrogen-containing perovskite-like 3K superconductor ZnNNi3. The optimized lattice parameter, independent elastic constants (C11, C12, and C44), bulk (B), and shear (G) moduli, as well as the band structure, total and site-projected l-decomposed densities of states, the Fermi surface, the Sommerfeld coefficient, and the molar Pauli paramagnetic susceptibility of ZnNNi3 have been evaluated and analyzed in comparison with the related 8K superconductor MgCNi3.