Iron telluride ladder compounds: Predicting the structural and magnetic properties of 
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Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; Dong, Shuai; Dagotto, Elbio

doi:10.1103/physrevb.101.144417

Cited by 39 publications

(21 citation statements)

References 59 publications

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“…The resulting reconstructed band structure shown in Fig. 3(b) is in good agreement with extant calculations for the nonmagnetically ordered state of BaFe 2 2Se 3 [35]. The choice of this energy range guarantees Fe localized, atomic-like Wannier functions, with the correct site symmetry.…”

Section: Theory and Resultssupporting

confidence: 77%

Pressure-induced orbital-selective metal from the Mott insulator BaFe2Se3

Craco

Leoni

2020

Phys. Rev. B

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A general understanding of the mechanism underlying the pressure-induced Mott insulator-metal transition in strongly correlated materials is still lacking. Here we explore the pressure-induced electronic reconstruction in BaFe 2 Se 3 , a potential two-leg ladder system for unconventional (non-BCS) superconductivity. We stress the importance of multiorbital Coulomb interactions in concert with first-principles band-structure calculations for a consistent understanding of its intrinsic Mott-Hubbard insulating state both at ambient and under pressure. We elucidate the nature of pressure-induced insulator-metal transition seen in experiment, showing that it is driven by bandwidth broadening under pressure. We reveal an orbital-selective electronic state where Mott localized and itinerant electrons coexist in compressed BaFe 2 Se 3 , which incorporates orbital-resolved scattering rates and renormalization factors hidden in the normal state at high pressures.

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Section: Theory and Resultssupporting

confidence: 77%

Pressure-induced orbital-selective metal from the Mott insulator BaFe2Se3

Craco

Leoni

2020

Phys. Rev. B

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“…We conclude reminding readers that the study of ladders has received renewed attention in the context of iron-based superconductors where it has been reported that the ladder materials BaFe 2 X 3 (X = S, Se) become superconducting at high pressure [38][39][40][41][42][43][44][45][46], similarly as the Cu-ladders do. Moreover, exotic spin states involving antiferromagnetically coupled ferromagnetic spin "blocks" have been studied experimentally and theoretically [47][48][49][50][51][52][53][54], and predictions for such unusual spins arrangement in diffraction neutron scattering were made and confirmed. This is a fertile area where inelastic neutron scattering can make an impact similar as in cuprates when single crystals become available.…”

Section: Discussionmentioning

confidence: 86%

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

Maier,

Dagotto

2021

Preprint

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The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 −y 2 -wave like structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interacting due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave-vectors in the limit of weakly coupled ladders.

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“…For example, the full five-orbital Hubbard model was investigated via the mean-field Hartree-Fock analysis [33][34][35][36], revealing a complex filling-Hund/Hubbard interaction magnetic phase diagram with many competing phases. Many of such phases were also confirmed by density functional theory [34,[37][38][39][40][41][42]. Moreover, the electronic properties of the multiorbital Hubbard model were extensively investigated via the dynamical mean-field theory [43][44][45], especially the orbital-selective Mott phase (OSMP), namely the possibility of the localization of a fraction of the conduction electrons (on one or more orbitals) [46][47][48][49].…”

Section: Introductionmentioning

confidence: 94%

Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux

2021

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Motivated by increasing experimental evidence of exotic magnetism in low-dimensional iron-based materials, we present a comprehensive theoretical analysis of magnetic states of the multiorbital Hubbard ladder in the orbital-selective Mott phase (OSMP). The model we used is relevant for iron-based ladders of the AFe 2 X 3 family (where A = Cs, Rb, Ba, K are alkali metals and X = S, Se are chalcogenides). To reduce computational effort, and obtain almost exact numerical results in the ladder geometry, we utilize a low-energy description of the Hubbard model in the OSMP-the generalized Kondo-Heisenberg Hamiltonian. Our main result is the doping vs interaction magnetic phase diagram. We reproduce the experimental findings on the AFe 2 X 3 materials, especially the exotic block magnetism of BaFe 2 Se 3 (antiferromagnetically coupled 2 × 2 ferromagnetic islands of the ↑↑↓↓ form). As in recent studies of the chain geometry, we also unveil block magnetism beyond the 2 × 2 pattern (with block sizes varying as a function of the electron doping) and also an interaction-induced frustrated block-spiral exotic state (a spiral order of rigidly rotating ferromagnetic islands). Moreover, we predict new phases beyond the one-dimensional system: a robust regime of phase separation close to half-filling, incommensurate antiferromagnetism for weak interaction, and a quantum spin-flux phase of staggered plaquette spin currents at intermediate doping. Finally, exploiting the bonding/antibonding band occupations, we provide an intuitive physical picture giving insight into the structure of the phase diagram.

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Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe2Te3

Cited by 39 publications

References 59 publications

Pressure-induced orbital-selective metal from the Mott insulator BaFe2Se3

Pressure-induced orbital-selective metal from the Mott insulator BaFe2Se3

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux

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