Ab Initio Studies on Superconductivity in Alkali-Doped by Yusuke Nomura

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 provides (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 pragmatic electron–phonon-coupled Hamiltonian with a newly formulated downfolding procedure. The Hamiltonian is analyzed through the prolonged DMFT. A outstanding point of the method is that it calls for purely the crystal constitution as a priori knowledge. 

Remarkably, the nonempirical calculation achieves for the 1st time a quantitative replica of the experimental part diagram together with the superconductivity and the Mott part. The calculated Tc is of the same opinion good with the experimental facts, with the adaptation inside of 10 K. 

The e-book offers info of the computational scheme, that could even be utilized to different superconductors and different phonon-related issues. the writer in actual fact 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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