Effects of C, Cu and Be substitutions in superconducting MgB2

Abstract

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 alloying of the Mg site with 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 leads to an increase in the stiffness and doping level at the same time, while the carrier concentration can be controlled by partial replacement of B by C. We estimate that with full replacement of Mg by Cu and fractional substitution of B by C, Tc values of 50K may be attainable.

5 pages, 4 figures

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• Phononic Weyl Nodal Straight Lines in High-Temperature Superconductor MgB${}_2$
• Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory
• Synthesis and search for superconductivity in LiBC
• High-pressure synthesis of pure and doped superconducting MgB2 compounds
• First-principles study of superconductivity in high-pressure Boron
• Electron-phonon coupling strength from ab initio frozen-phonon approach
• Structural and superconducting properties of MgB${}_{2-x}$Be${}_x$
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• Electron-phonon coupling and two-band superconductivity of Al- and C-doped MgB2
• Novel magnesium borides and their superconductivity
• Precise Tight-binding Description of the Band Structure of MgB2
• Thermoelectric power of MgB${}_{2-x}$Be${}_x$
• Carbon Doping in MgB_2 : Role of Boron and Carbon p_x(y) Bands
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$