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Register a new userGround-state phase diagram of the three-band Hubbard model from density matrix embedding theory
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We determine the ground-state phase diagram of the three-band Hubbard model across a range of model parameters using density matrix embedding theory. We study the atomic-scale nature of the antiferromagnetic (AFM) and superconducting (SC) orders, explicitly including the oxygen degrees of freedom. All parametrizations of the model display AFM and SC phases, but the decay of AFM order with doping is too slow compared to the experimental phase diagram, and further, coexistence of AFM and SC orders occurs in all parameter sets. The local magnetic moment localizes entirely at the copper sites. The magnetic phase diagram is particularly sensitive to $Delta_{pd}$ and $t_{pp}$, and existing estimates of the charge transfer gap $Delta_{pd}$ appear too large in so-called minimal model parametrizations. The electron-doped side of the phase diagram is qualitatively distinct from hole-doped side and we find an unusual two-peak structure in the SC in the full model parametrization. Examining the SC order at the atomic scale, within the larger scale $d_{x^2 - y^2}$-wave SC pairing order between Cu-Cu and O-O, we also observe a local $p_{x (y)}$ [or $d_{xz (yz)}$]-symmetry modulation of the pair density on the Cu-O bonds. Our work highlights some of the features that arise in a three-band versus one-band picture, the role of the oxygen degrees of freedom in new kinds of atomic-scale SC orders, and the necessity of re-evaluating current parametrizations of the three-band Hubbard model.
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We study the ground state properties of the Hubbard model on a 4-leg cylinder with doped hole concentration per site $deltaleq 12.5%$ using density-matrix renormalization group. By keeping a large number of states for long system sizes, we find that the nature of the ground state is remarkably sensitive to the presence of next-nearest-neighbor hopping $t$. Without $t$ the ground state of the system corresponds with the insulating filled stripe phase with long-range charge-density-wave (CDW) order and short-range incommensurate spin correlations appears. However, for a small negative $t$ a phase characterized by coexisting algebraic d-wave superconducting (SC)- and algebraic CDW correlations. In addition, it shows short range spin- and fermion correlations consistent with a canonical Luther-Emery (LE) liquid, except that the charge- and spin periodicities are consistent with half-filled stripes instead of the $4 k_F$ and $2 k_F$ wavevectors generic for one dimensional chains. For a small positive $t$ yet another phase takes over showing similar SC and CDW correlations. However, the fermions are now characterized by a (near) infinite correlation length while the gapped spin system is characterized by simple staggered antiferromagnetic correlations. We will show that this is consistent with a LE formed from a weakly coupled (BCS like) d-wave superconductor on the ladder where the interactions have only the effect to stabilize a cuprate style magnetic resonance.
Two-dimensional density-matrix renormalization group method is employed to examine the ground state phase diagram of the Hubbard model on the triangular lattice at half filling. The calculation reveals two discontinuities in the double occupancy with increasing the repulsive Hubbard interaction U at Uc1 = 7.55 t and Uc2 = 9.65 t (t being the hopping integral), indicating that there are three phases separated by first order transitions. The absence of any singularity in physical quantities for 0 < U < Uc1 implies that this phase corresponds to a metallic phase. The local spin density induced by an applied pinning magnetic field for U > Uc2 exhibits a three sublattice feature, which is compatible with the Neel ordered state realized in the strong coupling limit. For Uc1 < U < Uc2, a response to the applied pinning magnetic field is comparable to that in the metallic phase but a relatively large spin correlation length is found with neither valence bond nor chiral magnetic order, suggesting a paramagnetic nature which resembles gapless spin liquid. The calculation also finds that the pair- ing correlation function monotonically decreases with increasing U and thus the superconductivity is unlikely in the intermediate phase.
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates a good trial wave function for projecting a large scale original Hamiltonian to a local subsystem with a small number of basis. The resultant ground state of the projected Hamiltonian can locally approximate the true ground state. However, the lack of the variational principle makes it difficult to judge the quality of the choice of the potential. Here we focus on the entanglement spectrum (ES) as a judging criterion; accurate evaluation of the ES guarantees that the corresponding reduced density matrix well reproduces all physical quantities on the local subsystem. We apply the DMET to the Hubbard model on the one-dimensional chain, zigzag chain, and triangular lattice and test several variants of potentials and cost functions. It turns out that ES serves as a more sensitive quantity than the energy and double occupancy to probe the quality of the DMET outcomes. A symmetric potential reproduces the ES of the phase that continues from a noninteracting limit. The Mott transition as well as symmetry-breaking transitions can be detected by the singularities in the ES. However, the details of the ES in the strongly interacting parameter region depends much on these variants, meaning that the present DMET algorithm allowing for numerous variant is insufficient to fully characterize the particular phases that require characterization by the ES.
We carry out a detailed numerical study of the three-band Hubbard model in the underdoped region both in the hole- as well as in the electron-doped case by means of the variational cluster approach. Both the phase diagram and the low-energy single-particle spectrum are very similar to recent results for the single-band Hubbard model with next-nearest-neighbor hoppings. In particular, we obtain a mixed antiferromagnetic+superconducting phase at low doping with a first-order transition to a pure superconducting phase accompanied by phase separation. In the single-particle spectrum a clear Zhang-Rice singlet band with an incoherent and a coherent part can be seen, in which holes enter upon doping around $(pi/2,pi/2)$. The latter is very similar to the coherent quasi-particle band crossing the Fermi surface in the single-band model. Doped electrons go instead into the upper Hubbard band, first filling the regions of the Brillouin zone around $(pi,0)$. This fact can be related to the enhanced robustness of the antiferromagnetic phase as a function of electron doping compared to hole doping.
Using the dynamical mean-field approximation we investigate formation of excitonic condensate in the two-band Hubbard model in the vicinity of the spin-state transition. With temperature and band filling as the control parameters we realize all symmetry allowed spin-triplet excitonic phases, some exhibiting a ferromagnetic polarization. While the transitions are first-order at low temperatures, at elevated temperatures continuous transitions are found that give rise to a multi-critical point. Rapid but continuous transition between ferromagnetic and non-magnetic excitonic phases allows switching of uniform magnetization by small changes of chemical potential.
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