First-principles calculation of superconductivity in hole-doped LiBC: Through partial substitution of B or C atoms

Electronic structure, lattice dynamics, and superconducting properties for hypothetical LiB0.9Be0.1C are obtained by first-principles calculations within the virtual-crystal approximation treatment. The electronic structure for LiB0.9Be0.1C is cross checked using supercell method. We show that hole doping of LiBC through partial substitution of B by Be atoms can produce an insulator-metal transition and develop superconductivity. For LiB0.9Be0.1C, the obtained electron–phonon coupling constant λ is 0.75, and superconducting transition temperature T C is 37 K ( μ ⁎ = 0.1 ). We emphasize that hole doping of LiBC by partially substituting B or C atoms may develop superconductivity.