Aspects of Electronic Structure Instability in Search for New Superconductors: Superconducting Boride at Liquid Nitrogen Temperature?

Abstract

It has been shown that electron-phonon coupling in superconductors induces temperature-dependent electronic structure instability which is related to fluctuation of analytic critical point of some bands across the Fermi level. The band fluctuation results in a considerable reduction of chemical potential and to breakdown of the adiabatic Born-Oppenheimer approximation. At critical temperature Tc, superconducting system undergoes transition from the adiabatic electronic ground state into the antiadiabatic state at broken symmetry, which is stabilized due to the effect of nuclear dynamics. This effect is absent in non-superconducting compounds. In a good agreement with the experimental Tc of superconducting state transition, the critical temperature of the adiabatic ↔ antiadiabatic state transition has been calculated for three different superconductors. Two hypothetical compounds, LiB and ZnB2, are predicted to be potential superconductors with Tc about 17 and 77.5 K, respectively.