Ab initio study of superconducting hexagonal Be2Li under pressure
Ion Errea, Miguel Martinez-Canales, Aitor Bergara
DOI 10.1103/PhysRevB.78.172501 · Physical Review B
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Abstract
Following the recent interest on lithium alloys under pressure, we present first-principles calculations of the electronic band structure and lattice dynamics for the MgB2-like layered Be2Li at 80 GPa. Under pressure, the increasing electronic localization reduces the effective dimensionality of Be2Li, showing both two-dimensional and one-dimensional conducting electronic channels. The numerical results reveal the presence of an ultrasoft strongly anharmonic B2g phonon mode associated to the atomic buckling in the layers, which shows a high electron-phonon interaction near the zone center and (besides the moderately coupled E2g in-plane and A1g interlayer Be modes) is responsible for a predicted superconducting transition around 2.5 K.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Be2Li Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.5 | 80 GPa | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| CaAlSi Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7.8 | Pressure not reported | unknown |
| CaSi2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 14 | Pressure not reported | unknown |
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