Electron–phonon interaction and superconductivity in the borocarbide superconductor

Abstract

We have made an ab initio investigation of electron–phonon interaction and superconductivity in the borocarbide super-conductor adopting the body-centred tetragonal -type of layered crystal structure. The calculated electronic structure and density of states suggest that the bonding is a combination of covalent, ionic and metallic in nature and that the Fermi level falls in one of the peaks in the electronic density of states. Our electron–phonon interaction calculations suggest that the mechanism for superconductivity is heavily governed by interactions of electrons with acoustic phonon modes and low-frequency optical phonon modes, which strongly modulate tetrahedral bond angles. By integrating the Eliashberg spectral function, the value of average electron–phonon coupling parameter is found to be 0.93 and the superconducting critical temperature is calculated to be 16.28 K, in excellent agreement with the experimentally reported value of 16.0 K.

Keywords:

• Density functional theory
• electronic structure
• phonons
• superconductivity
• ab initio
• borocarbides

Acknowledgements

Some of the calculations for this project were carried out using the computing facilities on the Intel Nehalem (i7) cluster (ceres) in the School of Physics, University of Exeter, United Kingdom.

Notes

No potential conflict of interest was reported by the authors.