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arXiv:2402.05389 · Physical review. B./Physical review. B

Block Mott insulating state induced by next-nearest-neighbor hopping in the S=32 zigzag chain BaCoTe2O7

Ling-Fang Lin, Yang Zhang, Gonzalo Álvarez, Adriana Moreo, Elbio R. Dagotto

Published Apr 26, 2024• 2 citations
arXivHTMLPDF

Abstract

Quasi-one-dimensional correlated electronic multiorbital systems with either ladder or chain geometries continue attracting considerable interest due to their complex electronic phases arising from the interplay of the hopping matrix, the crystal-field splitting, the electronic correlations (Hubbard repulsion $U$ and Hund coupling ${J}_{\mathrm{H}}$), and strong quantum fluctuations. Recently, the intriguing cobalt zigzag chain system ${\mathrm{BaCoTe}}_{2}{\mathrm{O}}_{7}$, with electronic density $n=7$, was prepared experimentally. Here, we systematically study the electronic and magnetic properties of this quasi-one-dimensional compound from the theoretical perspective. Based on first-principles density functional theory calculations, strongly anisotropic one-dimensional electronic Co $3d$ bands were found near the Fermi level. By evaluating the relevant hopping amplitudes, we provide the magnitude and origin of the nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping matrices in ${\mathrm{BaCoTe}}_{2}{\mathrm{O}}_{7}$. With this information, we constructed a three-orbital electronic Hubbard model for this zigzag chain system, and studied two cases: with only a NN hopping matrix, and with NN plus NNN hopping matrices. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group method, we constructed the ground-state phase diagram. A robust staggered $\ensuremath{\uparrow}\text{\ensuremath{-}}\ensuremath{\downarrow}\text{\ensuremath{-}}\ensuremath{\uparrow}\text{\ensuremath{-}}\ensuremath{\downarrow}$ antiferromagnetic (AFM) region was found when only the NN hopping matrix in the chain direction was employed. However, for the realistic case where the NNN hopping matrix is also included, the dominant state becomes instead a block AFM $\ensuremath{\uparrow}\text{\ensuremath{-}}\ensuremath{\uparrow}\text{\ensuremath{-}}\ensuremath{\downarrow}\text{\ensuremath{-}}\ensuremath{\downarrow}$ order, in agreement with experiments. The system displays Mott insulator characteristics with three half-filled orbitals, when the block AFM order is stable. Our results for ${\mathrm{BaCoTe}}_{2}{\mathrm{O}}_{7}$ provide guidance to experimentalists and theorists working on this zigzag one-dimensional chain and related materials.

DOI
10.1103/physrevb.109.155163

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The Hubbard model has attracted considerable interest due to its prototypical role in describing strongly interacting electronic systems, such as high-critical-temperature superconductors as well as many novel quantum materials. By introducing next-nearest-neighbor (NNN) hoppings to the Hubbard model, the phase diagram becomes richer, and fascinating phenomena arise in both, one-dimensional chains and square lattices, such as: antiferromagnetism, ferromagnetism, superconductivity (SC), as well as charge orders, among others. Moreover, NNN hoppings play a fundamental role in understanding effects of doping on magnetism and pairing orders in strongly interacting regimes. In this article, we review the recent progress in understanding the different competing phases of this model in one and two dimensions from a computational perspective. We comment on the pressing technical challenges, illustrate the controversial results concerning the emergence of the SC phase, and conclude with our perspectives on future explorations.
We investigate the ground-state phase diagram of the half-filled one-dimensional Hubbard model with next-nearest-neighbor hopping using the density-matrix renormalization-group technique as well as an unrestricted Hartree-Fock approximation. We find commensurate and incommensurate disordered magnetic insulating phases and a spin-gapped metallic phase in addition to the one-dimensional Heisenberg phase. At large on-site Coulomb repulsion U, we make contact with the phase diagram of the frustrated Heisenberg chain, which has spin-gapped phases for sufficiently large frustration. For weak U, sufficiently large next-nearest-neighbor hopping t2{t}_{2}t2​ leads to a band structure with four Fermi points rather than two, producing a spin-gapped metallic phase. As U is increased in this regime, the system undergoes a Mott-Hubbard transition to a frustrated antiferromagnetic insulator.
The recent discovery of superconductivity under high pressure in the ladder compound BaFe2S3{\mathrm{BaFe}}_{2}{\mathrm{S}}_{3}BaFe2​S3​ has opened a new field of research in iron-based superconductors with focus on quasi-one-dimensional geometries. In this publication, using the density matrix renormalization group technique, we study a two-orbital Hubbard model defined in one-dimensional chains. Our main result is the presence of hole binding tendencies at intermediate Hubbard UUU repulsion and robust Hund coupling JH/U=0.25{J}_{H}/U=0.25JH​/U=0.25. Binding does not occur either in weak coupling or at very strong coupling. The pair-pair correlations that are dominant near half-filling, or of similar strength as the charge and spin correlation channels, involve hole-pair operators that are spin singlets, use nearest-neighbor sites, and employ different orbitals for each hole. The Hund coupling strength, presence of robust magnetic moments, and antiferromagnetic correlations among them are important for the binding tendencies found here.
The Hubbard and related models serve as a fundamental starting point in understanding the novel experimental phenomena in correlated electron materials, such as superconductivity, Mott insulator, magnetism. Recent numerical simulations demonstrate that the next-nearest-neighbor hopping ${t}^{\ensuremath{'}}$ plays a key role for the superconductivity. However, the impacts of long-range intersite interactions in such a ${t}^{\ensuremath{'}}$-Hubbard model are less explored. Using the state-of-art density-matrix renormalization group method, we investigate the ${t}^{\ensuremath{'}}$-Hubbard model on a two-leg ladder with the intersite interactions extended to the fourth neighbors. The numerical results show that the quasi-long-range superconducting correlation remains stable under the repulsive intersite interactions and these long-range repulsive interactions only change the ground state quantitatively. In addition, inspired by recent experiments on one-dimensional cuprate chain ${\mathrm{Ba}}_{2\ensuremath{-}\mathrm{x}}{\mathrm{Sr}}_{\mathrm{x}}{\mathrm{CuO}}_{3+\ensuremath{\delta}}$, we find that the nearest-neighbor attractive interaction significantly enhances the superconducting correlation when it is comparable to the nearest-neighbor hopping ttt. Stronger attraction drives the system into an electron-hole phase separation. Finally, we discuss the effects of the on-site interaction on superconductivity.
We study the magnetic properties of the two-dimensional Hubbard model with nearest-neighbor (t) and next-nearest-neighbor (t2{t}_{2}t2​) hopping and on-site repulsion U. We first calculate the mean-field phase diagram as a function of band filling and U. Because of the Van Hove singularity in the density of states, we find a ferromagnetic phase extending to zero U for certain band filling. For the half-filled band case, antiferromagnetism sets in at a finite value of U if t2{t}_{2}t2​\ensuremath{\ne}0. We study the behavior of spin-spin correlation functions for small lattices of up to N=64 atoms using Monte Carlo simulations, as well as exact diagonalization for N=4. Our results show enhanced ferromagnetic correlations in some regions, but apparently no ferromagnetic long-range order. In the half-filled case, our numerical results are consistent with a nonzero critical U. For a non-half-filled band our results suggest that there is no long-range order.