By Yusuke Nomura
This booklet covers high-transition temperature (Tc) s-wave superconductivity and the neighboring Mott insulating section in alkali-doped fullerides. the writer provides (1) a unified theoretical description of the part diagram and (2) a nonempirical calculation of Tc. For those reasons, the writer employs an extension of the DFT+DMFT (density-functional conception + dynamical mean-field theory). He constructs a pragmatic electron–phonon-coupled Hamiltonian with a newly formulated downfolding strategy. The Hamiltonian is analyzed via the prolonged DMFT. A striking point of the strategy is that it calls for in simple terms the crystal constitution as a priori wisdom.
Remarkably, the nonempirical calculation achieves for the 1st time a quantitative replica of the experimental part diagram together with the superconductivity and the Mott section. The calculated Tc has the same opinion good with the experimental facts, with the variation inside of 10 ok.
The publication presents info of the computational scheme, that could even be utilized to different superconductors and different phonon-related subject matters. the writer truly describes a superconducting mechanism the place the Coulomb and electron–phonon interactions exhibit an strange cooperation within the superconductivity due to the Jahn–Teller nature of the phonons.
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Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides by Yusuke Nomura