Abstract
The structural and electronic properties of the A-15 compounds Nb 3 Rh and Nb 3 Ir were studied by means of escalar relativistic full-potential linearized augmented-plane wave (FP-LAPW) calculations with generalized gradient corrections. An investigation of the band structure of the hypothetical Nb 3 Nb compound was also performed at the theoretical equilibrium lattice constant to ascertain the contribution of the nontransition elements on the B site in these A 3 B -type compounds. Band structures and total densities of states were obtained. A rough estimate of the electron–phonon coupling parameter λ as well as of the electronic specific-heat coefficient γ were obtained for both Nb 3 Rh and Nb 3 Nb , which confirms that this latter is a low-temperature superconductor with T c ≲ 10 K .
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