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arXiv:1909.04084 · Physical review. B./Physical review. B

Minimal-size real-space d -wave pairing operator in CuO2 planes

Adriana Moreo, Elbio R. Dagotto

Published Dec 5, 2019• 7 citations
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Abstract

A novel minimal-size pairing operator ${\mathrm{\ensuremath{\Delta}}}_{D0}^{\ifmmode\dagger\else\textdagger\fi{}}$ with $d$-wave symmetry in ${\mathrm{CuO}}_{2}$ planes is introduced. This pairing operator creates on-site Cooper pairs at the four oxygens that surround a copper atom. Via the time evolution of ${\mathrm{\ensuremath{\Delta}}}_{D0}^{\ifmmode\dagger\else\textdagger\fi{}}$, an additional interorbital pairing operator ${\mathrm{\ensuremath{\Delta}}}_{Dpd}^{\ifmmode\dagger\else\textdagger\fi{}}$ with $d$-wave symmetry is generated that pairs fermions located in a Cu and its four surrounding O atoms. The subsequent time evolution of ${\mathrm{\ensuremath{\Delta}}}_{Dpd}^{\ifmmode\dagger\else\textdagger\fi{}}$ generates an intraorbital $d$-wave pairing operator ${\mathrm{\ensuremath{\Delta}}}_{Dpp}^{\ifmmode\dagger\else\textdagger\fi{}}$ involving the four O atoms that surround a Cu atom, as well as the $d$-wave operator ${\mathrm{\ensuremath{\Delta}}}_{D}^{\ifmmode\dagger\else\textdagger\fi{}}$ traditionally used in single-band models for cuprates. Because we recover the larger size operators extensively used in the three-orbital Hubbard model, we suggest that long-range order using the canonical extended operators occurs together with long-range order in the new minimal operators. However, our minimal $d$-wave operators could be more practical to study $d$-wave superconductivity because in the finite-size relatively small systems accessible to computational techniques it is easier to observe long-range order using local operators. Moreover, an effective model with the usual tight-binding hopping of the ${\mathrm{CuO}}_{2}$ planes supplemented by an attractive potential $V$ in the $d$-wave channel is introduced. Using mean-field techniques, we show that a paired ground state is stabilized for any finite value of $V$. We observed that the values of $V$ that lead to gap sizes similar to those in the cuprates are smaller for $d$-wave pairing operators that include Cu $d$ orbitals than those that include only $p$ orbitals. In all cases the gap that opens in the spectrum has standard $d$-wave symmetry. Finally, a simpler effective model is introduced to study the phenomenology of multiorbital $d$-wave superconductors, similar to how the negative-$U$ Hubbard model is used for properties of $s$-wave superconductors.

DOI
10.1103/physrevb.100.214502

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We calculate the effective interaction WeffW_{eff}Weff​ between two holes added to the ground state of the repulsive three-band Hubbard model. To make contact with Cooper theory and with earlier Hubbard model cluster studies, we first use a perturbative canonical transformation, to generate a two-body Hamiltonian. Then, we extend the results to all orders. The approach is exact in principle, and we obtain a close analytic expression including explicitly the effects of all virtual transitions to 4-body intermediate states. Our scheme naturally lends itself to embody off-site, inter-planar, phonon-mediated and other interactions which are not considered in the Hubbard model but may well be important. The result depends qualitatively on the symmetry of the two-hole state: 1B2^{1}B_{2}1B2​ and $ ^{1}A_{2}$ pairs are special, because the bare holes do not interact by the on-site repulsion (W=0 pairs). The effective interaction in these channels is attractive and leads to a Cooper-like instability of the Fermi liquid; however WeffW_{eff}Weff​ is repulsive for Triplet pairs. Bound two-hole states of the same nature were reported earlier in small cluster calculations by exact diagonalisation methods; only symmetric clusters are good models of the plane. Once WeffW_{eff}Weff​ is known, the pair eigenfunction is determined by an integral equation. We present numerical estimates of the binding energy ∣Δ∣|Δ|∣Δ∣ of the pairs, which is in the physically interesting range of tens of meV if unscreened on-site repulsion parameters are used.
Motivated by exploring superconductivity in multi-orbital systems, we study two orbital models of spinful fermions representing (px,pyp_x,p_ypx​,py​) or (dxz,dyz)d_{xz}, d_{yz})dxz​,dyz​) orbitals on the square lattice. For minimal interorbital ttt-JJJ or ttt-VVV on-site interactions, a random phase approximation uncovers regimes of instability towards incommensurate dxyd_{xy}dxy​ pair density wave (ddd-PDW) superconductivity with driven by interband pairing. We study the competition of PDW order with uniform nodal dxyd_{xy}dxy​ pairing states and magnetic and charge density wave (CDW) instabilities. At strong coupling, we derive an effective hard-core Cooper pair Hamiltonian which we study using a bosonic Gutzwiller ansatz to reveal a period-222 PDW over a wide range of fillings as well as a checkerboard CDW at quarter-filling. Our results apply to correlated multi-orbital materials with quasi-1D bands, Hubbard models on the square-octagon lattice, and atomic fermions in ppp-orbitals. Our work highlights the role of the orbital content and multiband Fermi surfaces in stabilizing interband PDW states.
Hole doped three-band \emph{d-p} model: Superconducting properties in view of minimal-size real-space ddd-wave pairing operators by means of Variational Monte-Carlo method
The three-band \emph{d-p} model is investigated by means of Variational Monte-Carlo method with the BCS-like wave-function supplemented with the Gutzwiller and Jastrow correlators. Optimization by means of Variational Monte-Carlo approach has lead to reproduction of the ddd-wavewavewave superconducting state with the characteristic dome-like shape of the order parameter for hole doping δ≲0.4\delta \lesssim 0.4δ≲0.4 with a good agreement with both the diagrammatic expansion of Gutzwiller wave-function (DE-GWF) method and the experimental observations. The nature of the ddd-wavewavewave pairing is also investigated by means of recently proposed \emph{Minimal-size real-space ddd-wave pairing operators} [A. Moreo and E. Dagotto, Phys. Rev. B \textbf{100}, 214502 (2019)]. Simultaneous emergence of the long-range superconducting ordering observed by means of the correlation functions is reported. Additionally, the trial wave-function is used to investigate the magnetic properties of the system. The analysis of spin-spin correlation functions is carried out, resulting in the evidence of antiferromagnetic q=(π,π)\mathbf{q}=(\pi,\pi)q=(π,π), short-range order, as expected. For the sake of completeness, estimation of charge gap resulted in ΔCG≈1.2eV\Delta_{CG}\approx1.2\text{eV}ΔCG​≈1.2eV, which is close to values reported experimentally for cuprates.
We calculate the effective interaction Weff between two holes added to the ground state of the repulsive three-band Hubbard model. To make contact with Cooper theory and with earlier Hubbard model cluster studies, we first use a perturbative canonical transformation, to generate a two-body Hamiltonian. Then, we extend the results to all orders. The approach is exact in principle, and we obtain a close analytic expression including explicitly the effects of all virtual transitions to 4-body intermediate states. Our scheme naturally lends itself to embody off-site, inter-planar, phonon-mediated and other interactions which are not considered in the Hubbard model but may well be important. The result depends qualitatively on the symmetry of the two-hole state: 1 B2 and 1 A2 pairs are special, because the bare holes do not interact by the on-site repulsion (W=0 pairs). The effective interaction in these channels is attractive and leads to a Cooper-like instability of the Fermi liquid; however Weff is repulsive for Triplet pairs. Bound two-hole states of the same nature were reported earlier in small cluster calculations by exact diagonalisation methods; only symmetric clusters are good models of the plane. Once Weff is known, the pair eigenfunction is determined by an integral equation. We present numerical estimates of the binding energy |∆ | of the pairs, which is in the physically interesting range of tens of meV if unscreened on-site repulsion parameters are used. 1 I.
The ``fluctuation-exchange'' approximation, a Baym-Kadanoff theory used previously to treat the one-band Hubbard model, is used to investigate a three-band model for the CuO2{\mathrm{CuO}}_{2}CuO2​ planes in the cuprate superconductors. Attention is restricted to (a) nearest-neighbor copper-oxygen hopping and (b) a Hubbard-like Coulomb interaction on copper sites only. Orbital-occupancy factors are shown to be in good agreement with previous quantum simulation studies. An instability eigenvalue analysis confirms that, as in the one-band model, the most likely channel for superconductivity is a dx2{\mathit{d}}_{\mathit{x}}^{2}dx2​-y2{\mathit{y}}^{2}y2 singlet. The scale for onset of exponentially long-ranged antiferromagnetic correlations is compared with results for the one-band model, and the role of hybridization in reducing the effective Coulomb interaction is studied using a transformation to Wannier states.
Abstract The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO2 planes. Here, we use a dynamical cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring copper orbitals, but with significant additional weight appearing on the surrounding bonding molecular oxygen orbitals. By explicitly comparing these results to those from the simpler single-band Hubbard model, our study provides strong support for the single-band framework for describing superconductivity in the cuprates.