Prediction of phonon-mediated high-temperature superconductivity in Li3B4C2
Miao Gao, Zhong-Yi Lu, Tao Xiang
DOI 10.1103/PhysRevB.91.045132 · Physical Review B
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Abstract
Based on the first-principles density functional theory calculations for the electronic band structure and lattice dynamics of Li3B4C2, we predict that this material is a strong electron-phonon coupled superconductor with a superconducting transition temperature higher than that for MgB2. Li3B4C2 is a layered material which is formed by substituting one-third carbon atoms in the semiconducting compound LiBC with boron atoms, with the remaining carbon atoms forming a regular hexagonal lattice in each boron-carbon layer. Similar to MgB2, Li3B4C2 is inherently metallic and possesses two σ-bonding bands around the Fermi energy. The superconductivity in this material arises from the coupling of these two σ-bonding bands with the intralayer bond-stretching E′ modes. From the phonon spectrum and the formation energy, we find that Li3B4C2 is dynamically stable and has a high probability to be synthesized in laboratory.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li3B4C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 53.8 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39.5 | Pressure not reported | unknown |
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