LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

Effective Hamiltonian for cuprate superconductors derived from multiscale ab initio scheme with level renormalization

Photo by kaitlynraeann from unsplash

Three types (three-band, two-band, and one-band) of effective Hamiltonians for ${\mathrm{HgBa}}_{2}{\mathrm{CuO}}_{4}$ and three-band effective Hamiltonian for ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$ are derived by improving the constrained-$GW$ approximation combined with the self-interaction correction ($\mathrm{c}GW\ensuremath{-}\text{SIC}$)… Click to show full abstract

Three types (three-band, two-band, and one-band) of effective Hamiltonians for ${\mathrm{HgBa}}_{2}{\mathrm{CuO}}_{4}$ and three-band effective Hamiltonian for ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$ are derived by improving the constrained-$GW$ approximation combined with the self-interaction correction ($\mathrm{c}GW\ensuremath{-}\text{SIC}$) formulated by Hirayama et al. [Phys. Rev. B 98, 134501 (2018)]. The improved treatment of the interband Hartree energy in the present paper turns out to be crucially important, because the solution of the present improved Hamiltonian shows excellent agreement with the experimental results, for instance, for the charge gap (2 eV) and antiferromagnetic ordered moment $(0.6\phantom{\rule{0.16em}{0ex}}{\ensuremath{\mu}}_{\text{B}})$ of the mother compound of ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$, in sharp contrast to the estimates by the previous Hamiltonian, 4.5 eV and $0.8\phantom{\rule{0.16em}{0ex}}{\ensuremath{\mu}}_{\text{B}}$, respectively. To our knowledge, this is the first simultaneous and quantitative reproduction of these quantities by $\mathit{ab}\phantom{\rule{0.28em}{0ex}}\mathit{initio}$ methods without introducing adjustable parameters. We also predict that the Mott gap and the magnetic ordered moment for ${\mathrm{HgBa}}_{2}{\mathrm{CuO}}_{4}$ is about 0.7 eV and $0.4\phantom{\rule{0.16em}{0ex}}{\ensuremath{\mu}}_{\text{B}}$, respectively, if the mother compound becomes available, indicating weaker electron correlations than ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$. Surprisingly, we find that while carriers are doped only in the highest antibonding band, only the Cu $3{d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ (O $2p$) carriers look doped in the electron (hole) doped side around the zero doping in the atomic orbital basis, implying that the Mott-Hubbard (single-band) and charge transfer (three-band) descriptions are both correct. The obtained Hamiltonians will serve to further clarify the electronic structures of these copper oxide superconductors and to elucidate the superconducting mechanism in an ab initio fashion.

Keywords: mathrm; mathrm cuo; effective hamiltonian; ensuremath; band

Journal Title: Physical Review B
Year Published: 2019

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.