Electronic properties of the A-15 Nb-based intermetallics Nb3(Os,Ir,Pt,Au)

In this work fully relativistic full-potential linearized augmented-plane-wave (FP-LAPW) calculations were performed with generalized gradient corrections to investigate the structural and electronic properties of the Cr3Si-type (A-15) Nb-based intermetallic compounds Nb3(Os, Ir, Pt, Au). From the calculated densities of states at the Fermi level and available experimental data for the electron–phonon coupling constant, which correspond to the so-called weak and intermediate coupling strengths in this case, we derived empirical values for the electronic specific heat coefficients of these compounds. An increasing tendency for localization of d states was observed from Nb3Os to Nb3Au.