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 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 via the prolonged DMFT. A striking 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 replica of the experimental part diagram together with the superconductivity and the Mott section. The calculated Tc concurs good with the experimental info, with the adaptation inside 10 okay.
The publication presents information of the computational scheme, that could even be utilized to different superconductors and different phonon-related issues. the writer truly describes a superconducting mechanism the place the Coulomb and electron–phonon interactions convey an strange cooperation within the superconductivity due to 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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Ref.  for the study in which the frequency dependence of the Coulomb interaction in ˜ eff is explicitly treated. , Ref. . 1 Density Functional Theory The MACE relies on band structure calculations using the density functional theory (DFT), which makes it possible to take into account material dependence. The DFT  is one of the most powerful methods to treat the global-energy-scale electronic Hamiltonian with treating atoms with non-relativistic Born-Oppenheimer approximation  Hˆ = − i ∂2 − 2m ∂ri2 2 I ZI e2 |ri − RI | + i Y. Ihara, H. Alloul, P. Wzietek, D. Pontiroli, M. Mazzani, M. Riccò, EPL (Europhysics Letters) 94(3), 37007 (2011) 117. A. Y. Ganin, Y. T. McDonald, I. Heinmaa, P. Jegliˇc, R. J. Rosseinsky, K. Prassides, D. Arˇcon, Chem. Sci. 5, 3008 (2014) 118. S. Kawasaki, J. Fukui, T. Motoyama, Y. Suzuki, S. Q. Zheng, J. Phys. Soc. Jpn. 82(1), 014709 (2013) 119. P. Wzietek, T. Mito, H. Alloul, D. Pontiroli, M. Aramini, M. Riccò, Phys. Rev. Lett. 112, 066401 (2014) 120. A. Potoˇcnik, A. Krajnc, P. Jegliˇc, Y.
Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides by Yusuke Nomura
Y. Ihara, H. Alloul, P. Wzietek, D. Pontiroli, M. Mazzani, M. Riccò, EPL (Europhysics Letters) 94(3), 37007 (2011) 117. A. Y. Ganin, Y. T. McDonald, I. Heinmaa, P. Jegliˇc, R. J. Rosseinsky, K. Prassides, D. Arˇcon, Chem. Sci. 5, 3008 (2014) 118. S. Kawasaki, J. Fukui, T. Motoyama, Y. Suzuki, S. Q. Zheng, J. Phys. Soc. Jpn. 82(1), 014709 (2013) 119. P. Wzietek, T. Mito, H. Alloul, D. Pontiroli, M. Aramini, M. Riccò, Phys. Rev. Lett. 112, 066401 (2014) 120. A. Potoˇcnik, A. Krajnc, P. Jegliˇc, Y.