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.