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

  title={Effective Hamiltonian for cuprate superconductors derived from multiscale 
ab initio
 scheme with level renormalization},
  author={Motoaki Hirayama and Takahiro Misawa and Takahiro Ohgoe and Youhei Yamaji and Masatoshi Imada},
  journal={Physical Review B},
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… 

Plaquette versus ordinary d -wave pairing in the t′ -Hubbard model on a width-4 cylinder

The Hubbard model and its extensions are important microscopic models for understanding high-${T}_{c}$ superconductivity in cuprates. In the model with next-nearest-neighbor hopping

Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2

Motivated by the discovery of the nickelate superconductor Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_{2}$, the authors construct an effective low-energy Hamiltonian for the parent compound NdNiO${}_{2}$, which

Materials design of dynamically stable d9 layered nickelates

Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate ${\mathrm{NdNiO}}_{2}$, we perform a systematic computational materials design of layered nickelates that are

Deriving models for the Kitaev spin-liquid candidate material α−RuCl3 from first principles

We use the constrained random phase approximation to derive from first principles the Ru-${t}_{2g}$ Wannier-function-based model for the Kitaev spin-liquid candidate material

Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor

Understanding physics of high-$T_c$ cuprate superconductors remains one of the important problems in materials science. Though a number of diverse theories argue about the superconductivity and

Sr$_2$RuO$_4$, like doped cuprates and barium bismuthate, is a negative charge-transfer gap even parity superconductor with $\frac{3}{4}$-filled oxygen band

The valence transition model, recently proposed for the superconducting cuprates [Phys. Rev. B {\bf 98}, 205153] is extended to Sr$_2$RuO$_4$. It is argued that even as Ru-ions occur as low-spin

Ab initio low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi$_2$Sr$_2$CuO$_6$, Bi$_2$Sr$_2$CaCu$_2$O$_8$ and CaCuO$_2$

We derive low-energy effective Hamiltonians (LEH) for several high-temperature superconducting (SC) copper oxides. We focus on Bi 2 Sr 2 CuO 6 (Bi2201, N (cid:96) = 1, T c ∼ 10 K), Bi 2 Sr 2 CaCu 2 O

Monte Carlo study of cuprate superconductors in a four-band $d$-$p$ model: Role of orbital degrees of freedom

Understanding the complex phase diagram of cuprate superconductors is a long-standing chal-lenging problem. Recent studies have shown that orbital degrees of freedom, both Cu e g orbitals and O p

Ground state phase diagram of the doped Hubbard model on the four-leg cylinder

We study the ground state properties of the Hubbard model on a 4-leg cylinder with doped hole concentration per site $\delta\leq 12.5\%$ using density-matrix renormalization group. By keeping a large

Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates

We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3 d x 2 − y 2 and O 2p



Ab initio effective Hamiltonians for cuprate superconductors

Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$ and

First principles electronic model for high-temperature superconductivity

Using the structural data of the ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$ compound both in the distorted low-temperature tetragonal phase and in the isotropic phase, we have derived an effective

Doping dependence of the spatially modulated dynamical spin correlations and the superconducting-transition temperature in La 2-x Sr x CuO 4

Systematic low-energy neutron-scattering studies have been performed on float-zone-grown single crystals of ${\mathrm{La}}_{2\ensuremath{-}x}{\mathrm{Sr}}_{x}{\mathrm{CuO}}_{4}$ with $x$ extending

Finite-size scaling of the ground-state parameters of the two-dimensional Heisenberg model

The ground-state parameters of the two-dimensional $S=1/2$ antiferromagnetic Heisenberg model are calculated using the stochastic series expansion quantum Monte Carlo method for

Effective Coulomb interaction in transition metals from constrained random-phase approximation

The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new

Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials.

Strong-coupling models for the electronic structure of La{sub 2}CuO{sub 4} are derived from the local-density-functional results in two successive stages of renormalization. First, a three-band

Competition between d -wave superconductivity and antiferromagnetism in the two-dimensional Hubbard model

We study the competition of antiferromagnetism and $d$-wave superconductivity at zero temperature in the two-dimensional Hubbard model using cellular dynamical mean-field theory for a

Electronic structure of perovskite-type transition metal oxides La M O 3 ( M = Ti ∼ Cu ) by U + GW approximation

We investigate electronic structures of $\text{La}M{\text{O}}_{3}$ $(M=\text{Ti}\ensuremath{\sim}\text{Cu})$ systematically by means of $\text{U}+\text{GW}$ approximation. In these strongly

Optical spectra of La2-xSrxCuO4: Effect of carrier doping on the electronic structure of the CuO2 plane.

The resulting spectrum in the high-{ital T}{sub {ital c}} regime is suggestive of a strongly itinerant character of the state in the moderately doped CuO{sub 2} plane while appreciable weight remains in the charge-transfer energy region.

Origin of high- T c superconductivity in doped Hubbard models and their extensions: Roles of uniform charge fluctuations

The doped Hubbard model is a simple model for high-${T}_{c}$ cuprate superconductors, while its ground state remains a challenge. Here, by performing state-of-the-art variational Monte Carlo