Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6

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 cuprate...

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Published inThe Journal of chemical physics Vol. 160; no. 6
Main Authors Ning, Jinliang, Lane, Christopher, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, Ruzsinszky, Adrienn, Perdew, John P., Sun, Jianwei
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 14.02.2024
American Institute of Physics (AIP)
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ISSN0021-9606
1089-7690
1089-7690
DOI10.1063/5.0181349

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Summary: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-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa2Cu3O6 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 Perdew–Burke–Ernzerhof 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 YBa2Cu3O6 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 the strongly constrained and appropriately normed (SCAN) meta-GGA and its revised version r2SCAN, are also compared and discussed.
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LA-UR--23-31808
89233218CNA000001; SC0022216; AC02-05CH11231
USDOE Laboratory Directed Research and Development (LDRD) Program
USDOE Office of Science (SC), Basic Energy Sciences (BES)
USDOE National Nuclear Security Administration (NNSA)
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0181349