Journal
PHYSICAL REVIEW B
Volume 64, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.140509
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Density functional calculations are used to investigate the effects of partial substitutional alloying of the B site in MgB2 with C and Be alone and combined with substitution of Mg by Cu. The effect of such substitutions on the electronic structure, electron-phonon coupling, and superconductivity are discussed. We find that Be substitution for B is unfavorable for superconductivity as it leads to a softer lattice and weaker electron-phonon couplings. Replacement of Mg by Cu increases the lattice stiffness and electron count. We estimate that with full replacement of Mg by Cu and fractional substitution of B by C, T-c values of 50 K may be attainable.
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