By Yusuke Nomura

This publication covers high-transition temperature (Tc) s-wave superconductivity and the neighboring Mott insulating part 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 thought + dynamical mean-field theory). He constructs a practical electron–phonon-coupled Hamiltonian with a newly formulated downfolding process. The Hamiltonian is analyzed via the prolonged DMFT. A extraordinary point of the process 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 concurs good with the experimental info, with the variation inside 10 okay.

The booklet presents information of the computational scheme, that may 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 convey an strange cooperation within the superconductivity because of the Jahn–Teller nature of the phonons.

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Extra resources for Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides

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Of Eq. 9)], we developed a new ab initio scheme, which we call constrained density-functional perturbation theory (cDFPT) [16]. In the cDFPT, partially-renormalized electron-phonon couplings and phonon-frequencies are calculated, which is detailed in Sect. 5. The derived Hamiltonian needs to be analyzed to study low-energy phenomena. Low-energy solvers are described in Sect. 3. In order to smoothly connect the derivation and analysis of the low-energy Hamiltonian, we need some interfaces. In Sect.

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