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 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 approach. The Hamiltonian is analyzed via the prolonged DMFT. A extraordinary point of the method 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 is of the same opinion good with the experimental information, with the variation inside 10 okay.
The e-book presents info of the computational scheme, which could even be utilized to different superconductors and different phonon-related subject matters. the writer essentially 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
L. H. F. E. Smalley, Phys. Rev. B 47, 13843 (1993) M. Knupfer, J. Fink, Phys. Rev. Lett. 79, 2714 (1997) 26 58. 59. 60. 61. 62. 63. 64. 65. 66. 67. 68. 69. 70. 71. 72. 73. 74. 75. 76. 77. 78. 79. 80. 81. 82. 83. 84. 85. 86. 87. 88. 89. 90. 91. 92. 93. 94. 95. 96. 97. 98. 99. 100. 101. 1 Introduction to Superconductivity in Alkali-Doped Fullerides S. Suzuki, K. Nakao, Phys. Rev. B 52, 14206 (1995) M. Fabrizio, E. Tosatti, Phys. Rev. B 55, 13465 (1997) M. Capone, M. Fabrizio, P. Giannozzi, E. Tosatti, Phys.
Therefore, the strongly correlated superconductivity appears in the strongly correlated regime, where Z becomes small. 5 eV, they argued that the strongly correlated superconductivity is realized in the alkali-doped fullerides. Han et al.  analyzed the model which includes both the Coulomb interactions and the electron-phonon interactions by means of the DMFT. As for the electronphonon interactions, they considered Jahn-Teller-type couplings since the dominant phonons in the alkali-doped fullerides are the Jahn-Teller-type intramolecular Hg modes.
Here, μ is a dimensionless Coulomb potential calculated as the product of the Fermi-surface-averaged screened Coulomb interaction and the density of states at the Fermi level, and E el (ωph ) is a typical electronic (phonon) energy scale. The formula can be derived by projecting out the high-energy electronic states via the summation of the ladder diagram, in which a constant density of states and a momentum- and frequency-independent Coulomb interaction are assumed [89, 92, 184]. As for the estimate of μ∗ in the alkali-doped fullerides, several problems were pointed out [48, 186, 188].