Abstract
The electronic, vibrational, and superconducting properties of LiBe alloy in the P2 1/m structure under pressure have been investigated using first-principles calculations. The calculated electron–phonon coupling (EPC) of LiBe with both linear response theory and the rigid muffin-tin approximation suggested that pairing electrons are mainly mediated by the Li low-lying phonon vibrations, and the increase of the Li EPC matrix element 〈 I i 2 〉 with pressure is responsible for the increased EPC parameter λ . The application of the Allen–Dynes modified McMillan equation reveals high superconducting critical temperatures of 15.2 K at 80 GPa and 18.4 K at 100 GPa for P2 1/m LiBe.
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