Electronic, vibrational, and superconducting properties ofCaBeSi: first-principles calculations

Bersier, C., Floris, A., Sanna, A. , Profeta, G., Continenza, A., Gross, E. K. U. and Massidda, S. (2009) Electronic, vibrational, and superconducting properties ofCaBeSi: first-principles calculations. Physical Review B, 79 (10). ISSN 2469-9950

Full text not available from this repository.

Item Type:Article
Item Status:Live Archive


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.

Subjects:F Physical Sciences > F300 Physics
Divisions:College of Science > School of Mathematics and Physics
Related URLs:
ID Code:22799
Deposited On:02 Jun 2016 12:33

Repository Staff Only: item control page