Electronic, vibrational, and superconducting properties of CaBeSi: First-principles calculations
C. Bersier, A. Floris, A. Sanna, G. Profeta, A. Continenza, E. K. U. Gross, S. Massidda
DOI 10.1103/PhysRevB.79.104503 · Physical Review B
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Abstract
We report first-principles calculations on the normal and superconducting state of CaBexSi2−x (x=1), in the framework of density-functional theory for superconductors. CaBeSi is isostructural and isoelectronic to MgB2 and this makes possible a direct comparison of the electronic and vibrational properties and the electron-phonon interaction of the two materials. Despite many similarities with MgB2 (e.g., σ and π bands at the Fermi level and an even larger density of states), according to our calculations CaBeSi has a very low critical temperature Tc≈0.4 K consistent with the experiment. CaBeSi exhibits a complex gap structure, with three gaps at the Fermi level: besides the σ and π gaps (present also in MgB2), the appearance of a third gap is related to the anisotropy of the Coulomb repulsion, acting in different ways on the bonding and antibonding electronic π states.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaBeSi Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.4 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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