Electron-phonon coupling in a boron-doped diamond superconductor

H. J. Xiang; Zhenyu Li; Jinlong Yang; J. G. Hou; Qingshi Zhu

doi:10.1103/PhysRevB.70.212504

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Electron-phonon coupling in a boron-doped diamond superconductor

H. J. Xiang, Zhenyu Li, Jinlong Yang, J. G. Hou, Qingshi Zhu

DOI 10.1103/PhysRevB.70.212504 · Physical Review B

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Abstract

The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density-functional supercell method. Our results indicate the boron-doped diamond is a phonon mediated superconductor, confirming previous theoretical conclusions deduced from the calculations employing the virtual-crystal approximation. We show that the optical-phonon modes involving B vibrations play an important role in the electron-phonon coupling. Different from previous theoretical results, our calculated electron-phonon coupling constant is 0.39 and the estimated superconducting transition temperature Tc is 4.4K for the boron-doped diamond with 2.78% boron content using the Coulomb pseudopotential μ*=0.10, in excellent agreement with the experimental result.