Constraints on Tc for superconductivity in heavily boron-doped diamond

Jonathan E. Moussa; Marvin L. Cohen

doi:10.1103/PhysRevB.77.064518

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Constraints on Tc for superconductivity in heavily boron-doped diamond

Jonathan E. Moussa, Marvin L. Cohen

DOI 10.1103/PhysRevB.77.064518 · Physical Review B

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Abstract

Calculations of electron-phonon coupling are performed for boron-doped diamond structures without electronically compensating defects over a wide range of boron concentration. The effects of boron substitutional disorder are incorporated through the use of randomly generated supercells, leading to a disorder-broadened distribution of results. After averaging over disorder, this study predicts a maximum bulk Tc near 55K for boron concentrations between 20% and 30%, assuming the validity of the simple structural model used and a Coulomb pseudopotential of μ*=0.12. Considering only the largest electron-phonon coupling values of the distribution, superconductivity may still percolate through the material at higher temperatures, up to 80K, through the regions of large coupling. A synthesis path is proposed to experimentally access this class of materials.