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- W2071796122 abstract "We report a detailed study of the structural and electronic properties of ${mathrm{MgB}}_{2}$ alloyed with Cu, and analyze the effect of metal substitutions at different concentrations on the superconducting properties of ${mathrm{MgB}}_{2}.$ In particular, we calculate heats of formation, electronic properties, and phonon frequencies as a function of Cu concentration. We studied several different systems including pure ${mathrm{CuB}}_{2},$ as well as ${mathrm{MgCu}}_{2}$---a very stable metallic compound---and the pure ${mathrm{MgB}}_{2}$ surface with a Cu monolayer coverage. Our results confirm the experimental findings regarding the high energy cost of the Cu-Mg exchange, mainly due to the different metal sizes which hinder stabilization of mixed $mathrm{Mg}ensuremath{-}{mathrm{CuB}}_{2}$ structures at equilibrium conditions. We demonstrate that Cu does not act as a single hole dopant, due to the effect of $pensuremath{-}d$ hybridization on the states relevant for superconductivity. We also show that enhanced superconducting properties could be achieved by means of Cu substitutions; however, the synthesis of these compounds should be obtained in out-of-equilibrium conditions." @default.
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- W2071796122 date "2003-05-12" @default.
- W2071796122 modified "2023-09-26" @default.
- W2071796122 title "Cu doping effects inMgB2" @default.
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- W2071796122 doi "https://doi.org/10.1103/physrevb.67.174510" @default.
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