Abstract
Based on the non-adiabatic ab initio theory of complex electronic ground states, treating electronic structure as explicitly dependent on nuclear dynamics, i.e. on instantaneous nuclear coordinates Q and momenta P, it has been shown that electron-phonon coupling in superconductors induces temperature-dependent electronic structure instability related to analytic critical point (ACP) fluctuation of bands across the Fermi level (FL). As ACP approaches FL, the adiabatic chemical potential μ ad is substantially reduced to μ antad (μ ad ≫ μ antad < ℏω) and the adiabatic Born-Oppenheimer approximation is violated. Due to the effect of nuclear dynamics, the system is stabilized as an antiadiabatic state of broken symmetry with a gap in its one-particle spectrum. Distorted nuclear structure, which is related to nuclei in the phonon mode r inducing transition to an anti-adiabatic state, has fluxional character. Geometric degeneracy of the antiadiabatic ground state enables formation of mobile bipolarons that can move over lattice in external electric potential as super-carriers without dissipation. Thermodynamic properties in the anti-adiabatic state correspond to thermodynamics of superconductors. It has been shown that Cooper-pair formation is not the primary reason for transition into superconducting state, but it is a consequence of anti-adiabatic state formation and represents correction to electron correlation energy. As illustrative examples, results of application of anti-adiabatic theory in study of superconductors MgB2, YB6, YBa2Cu3O7, Nb3Ge and corresponding (non superconducting) analogues are presented.
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Notes
- 1.
To avoid confusion, it should be stressed that telectron correlation energy as used in this paper stands for improvement of e-e interaction term contribution beyond the Hartree-Fock (HF) level, \({E}_{corr} = {E}_{exact} - {E}_{\mathit{HF}}({E}_{exact} < {E}_{\mathit{HF}})\), as it can be calculated e.g. by (1/r)-perturbation theory in 2nd and higher orders, or by configurations interaction method. In condensed matter physics, electron correlation usually stands for an account for Coulomb e-e interaction at least on Hartree or HF level. On the HF level not only repulsive e-e term is present (like on Hartree level where spin is not considered at all), but also exchange term (fermion Coulomb-hole only for electrons with parallel spins). Correlation energy improves unbalanced treatment of e-e interaction for electrons with parallel and antiparalel spins on HF level.
- 2.
It should be stressed that HF-SCF method with semiempirical INDO Hamiltonian used at band structure calculation [55] overestimates bonding character and consequently band-width, which means that high-energy effects can hardly be studied, but for low-energy physics (like gap opening, kink formation,…) the method is reliable enough at least in a qualitative way.
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The author acknowledges support of the grants VEGA 1/0013/08; 1/0005/11 and Philip E. Hoggan for editing the English.
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Baňacký, P. (2012). Anti-adiabatic State: Ground Electronic State of Superconductors. In: Hoggan, P., Brändas, E., Maruani, J., Piecuch, P., Delgado-Barrio, G. (eds) Advances in the Theory of Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 22. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-2076-3_27
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