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

• Hole doping of B or C atoms may easily metallize LiBC, and develop superconductivity.
• The obtained λλ is about 0.75 for LiB0.9Be0.1C, and TCTC is as high as 37 K.
• LiB1+xC1−x and LiB1−xBexC are potential good e–ph superconductors as MgB2.

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 λλ is 0.75, and superconducting transition temperature TCTC is 37 K (μ⁎=0.1μ⁎=0.1). We emphasize that hole doping of LiBC by partially substituting B or C atoms may develop superconductivity.