First-principles modeling reveals electronic band structures and Fermi pockets in Y-358 superconductors, highlighting electron pairing mechanisms across copper-oxygen planes.
We present a numerical study on the band structure (BS), density of states (DOS) and Fermi surface (FS) of the layered Y 3 Ba 5 Cu 8 O 18 (Y-358) superconductor using two methods namely (i) generalized gradient approximation (GGA) and (ii) GGA+U within the framework of the density functional theory (DFT). Projected density of states (PDOS) corresponding to the total number of 2D CuO 2 planes, 1D CuO chains and BaO planes with apical oxygens are investigated. Shifts of peaks in PDOS contributed by Cu and O for U = 0, 2.0, 4.0, 6.0, 8.0 eV are investigated to understand pairing mechanisms in Y-358. The probability of the formation of Fermi pocket near the M high symmetry point of the Brillouin zone has been explored.
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Mukherjee et al. (2026) studied this question.
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