Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa${}_2$Cu${}_3$O${}_6$

Abstract

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-GGA functional, we were able to achieve accurate phonon spectra of an insulating cuprate YBa${}_2$Cu${}_3$O${}_6$, and discover significant magnetoelastic coupling in experimentally interesting Cu-O bond stretching optical modes [Ning et al., Phys. Rev. B 107, 045126 (2023)]. We extend this work by comparing PBE and r2SCAN performances with corrections from the on-site Hubbard U and the D4 van der Waals (vdW) methods, aiming at further understanding on both the materials science side and the density functional side. We demonstrate the importance of vdW and self-interaction corrections for accurate first-principles YBa2 Cu3 O6 lattice dynamics. Since r2SCAN by itself partially accounts for these effects, the good performance of r2SCAN is now more fully explained. In addition, the performances of the Tao-Mo series of meta-GGAs, which are constructed in a different way from SCAN/r2SCAN, are also compared and discussed.

arXiv admin note: text overlap with arXiv:2210.06569

References in corpus (10)

• Rehabilitation of PBE-GGA for Layered Materials
• Disentangling the electronic and phononic glue in a high-Tc superconductor
• r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory
• Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• Effect of the electronic charge gap on LO bond-stretching phonons in undoped La${}_2$CuO${}_4$ calculated using LDA+U
• Electronic structure and excitations in oxygen deficient CeO${}_{2-\delta }$ from DFT calculations
• Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional

Cited by in corpus (2)

• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Alternate cleavage structure and electronic inhomogeneity in Ca-doped YBa${}_2$Cu${}_3$O${}_{7-\delta }$