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- W2113604269 abstract "We have studied the complete phonon dispersion, electron–phonon and superconducting properties of the Nb1−xMox alloy within the framework of density functional perturbation theory using a mixed-basis pseudopotential method and the self-consistent virtual-crystal approximation. Complete phonon dispersions as a function of x were obtained in good agreement with experimental data, independent of the approximation used for the exchange–correlation functional. For the Eliashberg function α2F(ω) we found a shift of weight to higher frequencies as well as an overall reduction with increasing x up to x≈0.7; however, for x = 1 (pure Mo) the spectral weight for α2F(ω) increased again. We used the information of α2F(ω) to calculate and analyze the evolution of the average coupling strength λ(x) and the superconducting temperature Tc(x). The variation of λ(x) closely follows the variation of the electronic density of states at EF. For Tc(x) experimental values were well reproduced provided a proper interpolation scheme for the Coulomb pseudopotential μ*(x) was employed." @default.
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- W2113604269 date "2007-11-05" @default.
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- W2113604269 title "First-principles study of phonons and superconductivity of Nb1−xMoxwithin the virtual-crystal approximation" @default.
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- W2113604269 doi "https://doi.org/10.1088/0953-8984/19/47/476216" @default.
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