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We show that a recently predicted layered phase of lithium monoboride, Li2B2,combines the key mechanism for strong electron-phonon coupling in MgB2 (i.e.,interaction of covalent B sigma bands with B bond-stretching modes) with thedominant coupling mechanism in CaC6 (i.e., interaction of free-electron-likeinterlayer states with soft intercalant modes). Yet, surprisingly, theelectron-phonon coupling in Li2B2 is calculated to be weaker than in eitherMgB2 or CaC6. We demonstrate that this is due to the accidental absence of B pistates at the Fermi level in Li2B2. In MgB2, the pi electrons play an indirectbut important role in strengthening the coupling of sigma electrons. DopingLi2B2 to restore pi electrons at the Fermi level is expected to lead to a newsuperconductor that could surpass MgB2 in Tc

physical review. b, condensed matter and materials physics

Combining the advantages of superconducting<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>MgB</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>CaC</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math>in one material: Suggestions from first-principles calculations

Combining the advantages of superconductingMgB2andCaC6in one material: Suggestions from first-principles calculations