Band Structure and Quantum Oscillations in YBa2Cu3O7: A Local Spin Density Approximation with the On-Site Coulomb Interaction Study

Abstract

First-principles calculations have been performed on the Bravais lattice, the density of states (DOS), the band structure (BS) and the Fermi Surface (FS) topology for high-Tc superconductor YBa2Cu3O7. We used the method of the Full-Potential non-orthogonal Local-Orbital Minimum-Basis Band-structure Scheme (FPLO) [in the local spin density approximation with the on-site Coulomb interaction (LSDA+U) and the coherent potential approximation (CPA)] coupled with the XFSF program. Our FPLO Fermi surface consists of four large quasi-2D cylinders centered on the Brillouin zone corners with mostly CuO2 plane character and two quasi-1D sheets with mostly Cu–O apex (or apical O) chain character. The main feature of this Fermi surface is that each CuO chain-sheet shows up in its center a small tubular pocket with a funnel-like shape (Fermi pockets) with mainly Ba–O apex character which could give rise to the quantum oscillations observed by Doiron-Leyraud et al. (Nature 447: 565, 2007). Our FPLO band structure (BS) shows that three flat bands cross the Fermi level (FL) which suggests that the two Fermi pockets could be produced by the conjunction near the Fermi level of two flat bands arising from the apex oxygen (BaO layer). This is consistent with the density of states (DOS) where the Fermi level is dominated by the two O apex (BaO) peaks (∼90 %). Moreover, the strong narrow peak exhibited in the DOS just below the Fermi level (FL) corresponds to the van Hove singularity (VHS) and originates from the hybridization of Cu 3d and apex O2p (BaO) orbitals. In other hand, the calculated value of the bare band-structure Sommerfeld constant γ0band=10.60 mJ/(mol K2) corresponds to a very high Fermi level density of states N(EF)=4.72 states/(eV×cell) and the electron–phonon coupling constant λ is found to be about 1.64 which implies that YBa2Cu3O7 compound is a strong-coupling superconductor and the cyclotron effective mass m∗ is enhanced in comparison with the band mass mb [m∗=(1+λ)mb]. Also, the discrepancy between our FPLO calculated Debye temperature (274.15 K) and that obtained experimentally (437 K) may originate from a phonon anisotropy likely generated by the antiferromagnetic spin fluctuations. Our results therefore provide evidence of changes in the topology of the Fermi surface materialized by the Ba–O apex small pockets formed in the center of the Cu–O apex Fermi surface sheets.