Superconductivity in ordered LiBe alloy under high pressure: A first-principles study
Abstract
The electronic, vibrational, and superconducting properties of LiBe alloy in the P2 1/m structure under pressure have been investigated using first-principles calculations. The calculated electron-phonon coupling (EPC) of LiBe with both linear response theory and the rigid muffin-tin approximation suggested that pairing electrons are mainly mediated by the Li low-lying phonon vibrations, and the increase of the Li EPC matrix element <Ii2> with pressure is responsible for the increased EPC parameter λ. The application of the Allen-Dynes modified McMillan equation reveals high superconducting critical temperatures of 15.2 K at 80 GPa and 18.4 K at 100 GPa for P2 1/m LiBe.
- Publication:
-
Solid State Communications
- Pub Date:
- January 2012
- DOI:
- 10.1016/j.ssc.2011.09.032
- Bibcode:
- 2012SSCom.152..151X
