Using the augmented-plane-wave method we have calculated the energy bands and the densities of states (DOS) of RhH, PdH, and AgH. We have also calculated the DOS for the nonstoichiometric hydrides Pd&~A SH"and Pd& yRhyHz within the virtual-crystal approximation (VCA) and the rigid-band approximation (RBA). We present evidence from coherentpotential-approximation calculations that our DOS values in the vicinity of the Fermi level are reliable. The DOS decomposed per site and angular-momentum component are used to calculate the electron-phonon interaction and the superconducting transition temperature, T" for various compositions of the above alloys. Our results are in good agreement with experiment and provide a satisfactory understanding of the variation of T, with x and v and also of the isotope effect in these systems.
We have calculated the self-consistent paramagnetic electronic structure of cubic Lavesphase ZrV2, ZrFe2, and ZrCo2, using the augmented-plane-wave method and the localdensity-theory form of exchange-correlation potential. Using the mean-field Stoner theory, we have determined the spin susceptibilities and magnetic moments of these compounds.We find that ZrV2 remains paramagnetic but with large Stoner enhancement, while the system Zr(Fel "Co")2is ferromagnetic for 0&x &0.5, in agreement with experiment. However, the Stoner theory yields an average magnetic moment which is generally much too small.The electron-phonon interaction has been calculated and, using estimates of the phononic properties from specific-heat measurements, we compare the theoretical estimates of the superconducting transition temperature with experiment. For ZrVq, we have found that it is crucial to account for the drop in density of states at the Fermi energy due to the structural phase transition in this material (cubic to rhombohedral at T -100 K). Estimates of this drop (-30%) have been obtained by analyzing the temperature-dependent spin susceptibility above and below T .
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.