By Yusuke Nomura
This publication covers high-transition temperature (Tc) s-wave superconductivity and the neighboring Mott insulating section in alkali-doped fullerides. the writer offers (1) a unified theoretical description of the section diagram and (2) a nonempirical calculation of Tc. For those reasons, the writer employs an extension of the DFT+DMFT (density-functional thought + dynamical mean-field theory). He constructs a practical electron–phonon-coupled Hamiltonian with a newly formulated downfolding strategy. The Hamiltonian is analyzed by way of the prolonged DMFT. A awesome point of the technique 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 copy of the experimental section diagram together with the superconductivity and the Mott part. The calculated Tc consents good with the experimental facts, with the adaptation inside of 10 ok.
The publication offers info of the computational scheme, that can even be utilized to different superconductors and different phonon-related themes. the writer sincerely describes a superconducting mechanism the place the Coulomb and electron–phonon interactions express 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
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