Electron-phonon interaction and superconductivity in hexagonal BaSn₅

Abstract

We have made an extensive study of the electronic band structure and phonon spectrum, and the electron–phonon interaction, in by employing an ab initio pseudopotential method and a linear response scheme. The Sn atoms are identified to make a significant contribution to the electronic density of states very close to the Fermi energy and to the average electron–phonon coupling parameter. Using the computed value of 0.96 for the average electron–phonon coupling parameter, we evaluate the superconducting critical temperature and the electronic specific heat coefficient are found to be 4.23 K and 12.9 , respectively, in good accordance with the corresponding experimental values of 4.4 K and 10.8 .

Keywords:

• BaSn₅
• density-functional theory
• electronic structure
• phonons
• superconductivity

Acknowledgements

The calculations were performed using the Intel Nehalem (i7) cluster (ceres) at the University of Exeter.

Notes

No potential conflict of interest was reported by the authors.