Stripe Antiferromagnetic Phase Research Articles

Interplay of Magnetic Interaction and Electronic Structure in New Structure RE-12442 Type Hybrid Fe-Based Superconductors

We present detailed first-principles density functional theory-based studies on RbRE2Fe4As4O2 (RE = Sm, Tb, Dy, Ho) hybrid 12442-type iron-based superconducting compounds with particular emphasis on competing magnetic interactions and their effect on possible magneto-structural coupling and electronic structure. The stripe antiferromagnetic (sAFM) pattern across the xy plane emerges as the most favorable spin configuration for all the four compounds, with close competition among the different magnetic orders along the z-axis. The structural parameters, including arsenic heights, Fe-As-Fe angle, and other relevant factors that influence superconducting Tc and properties, closely match the experimental values in stripe antiferromagnetic arrangement of Fe spins. Geometry optimization with inclusion of explicit magnetic ordering predicts a spin–lattice coupling for all the four compounds, where a weak magneto–structural transition, a tetragonal-to-orthorhombic structural transition, takes place in the relaxed stripe antiferromagnetic spin configuration. Absence of any experimental evidence of such structural transition is possibly an indication of nematic transition in RE-12442 compounds. As a result of structural distortion, the lattice contracts (expands) along the direction with parallel (anti-parallel) alignment of Fe spins. Introduction of stripe antiferromagnetic order in Fe sub-lattice reconstructs the low-energy band structure, which results in significantly reduced number of bands crossing the Fermi level. Moreover, the dispersion of bands and their orbital characteristics also are severely modified in the stripe antiferromagnetic phase similar to BaFe2As2. Calculations of exchange parameters were performed for all the four compounds. Exchange coupling along the anti-parallel alignment of Fe spins J1a is larger than that for the parallel aligned spins J1b. A crossover between the super-exchange-driven in-plane next-nearest-neighbor exchange coupling J2 and in-plane exchange coupling J1a due to lanthanide substitution was found. A large super-exchange-driven next-nearest-neighbor exchange interaction is justified using the construction of 32 maximally localized Wannier functions, where the nearest-neighbor Fe-As hopping amplitudes were found to be larger than the nearest- and the next-nearest-neighbor Fe-Fe hopping amplitudes. We compare the hopping parameters in the stripe antiferromagnetic pattern with non-magnetic configuration, and increased hopping amplitude was found along the anti-parallel spin alignment with more majority-spin electrons in Fe dxz and dxy but not in Fe dyz. On the other hand, the hopping amplitudes are increased in stripe antiferromagnetic phase along the parallel spin alignment with more majority-spin electrons in only Fe dyz. This difference in hopping amplitudes in the stripe antiferromagnetic order enables more isotropic hopping.

Hole density dependent magnetic structure and anisotropy in Fe-pnictide superconductor

The competition between different magnetic structures in hole-doped Fe-pnicitides is explored based on an extended five-orbital Hubbard model including long-range Coulomb interactions. Our results show that the stabilized magnetic structure evolves with increasing hole doping level. Namely, the stripe antiferromagnetic phase dominates at zero doping, while magnetic structures with more antiferromagnetic linking numbers such as the staggered tetramer, staggered trimer, and staggered dimer phases become energetically favorable as the hole density increases. At a certain doping level, energy degeneracy of different magnetic structures appears, indicating strong magnetic frustration and magnetic fluctuations in the system. We suggest that the magnetic competition induced by the hole doping may explain the fast decrease of the Neel temperature T N and the moderately suppressed magnetic moment in the hole doped Fe-pnicitides. Moreover, our results show a sign reversal of the kinetic energy anisotropy as the magnetic ground state evolves, which may be the mechanism behind the puzzling sign reversal of the in-plane resistivity anisotropy in hole-doped Fe-pnicitides.

Spin dynamics and continuum spectra of the honeycomb J1−J2 antiferromagnetic Heisenberg model

We employ the spin cluster perturbation theory to investigate the dynamical properties of the antiferromagnetic $J_{1}$-$J_{2}$ Heisenberg model on the honeycomb lattice. We obtain the excitation spectra for all possible phases in the phase diagram, including the N\'{e}el phase, plaquette valence-bond-solid phase, dimer valence-bond-solid phase and stripe antiferromagnetic phase. In the N\'{e}el phase, besides the obvious renormalization of the magnon dispersion, we find that the spectrum exhibits a dome-shaped broad continuum around the second Brillouin zone (BZ) and the additional strong continuum close to the corner of the BZ. In the valence-bond-solid phases, the spectra are dominated by a strong broad continuum all the way down to below $J_1$ coexisting with the lowest-energy triplon modes characterizing the plaquette and dimer phases. We ascribe this strong broad continuum and the additional continuum close to the BZ corner in the N\'{e}el phase to the contributions of fractionalized spinon excitations. In the stripe phase, a clear difference from the linear spin wave approximation is that the spectrum is gapped at the $M$ point while that obtained by the latter is gapless due to the strong quantum fluctuations. We point out that the features observed in the N\'{e}el phase are consistent with the recent neutron scattering experiments on YbCl$_{3}$ and YbBr$_{3}$.

Quantum phases and transitions of spin-1/2 quantum compass chain

Quantum phases (QPs) and quantum phase transitions (QPTs) are very important parts of the strongly correlated quantum many-body systems in condensed matter. To study the QPs and QPTs, the systems should include rich quantum phase diagram. In this sense, the corresponding quantum spin models should have strong quantum fluctuation, strong geometric frustration, complicated spin-spin exchange or orbital degrees of freedom, which induces a variety of spontaneous symmetry breaking (SSB) or hidden spontaneous symmetry breaking. The QPs induced by the SSB can be characterized by local order parameters, a concept that originates from Landau-Ginzburg-Wilson paradigm (LGW). However, there is also a novel class of topological QPs beyond LGW, which has aroused one’s great interest since the Haldane phase was found. Such QPs can be characterized only by topological long-range nonlocal string correlation order parameters instead of local order parameters. In this paper, we investigate a spin-1/2 quantum compass chain model (QCC) with orbital degrees of freedom in <i>x</i>, <i>y</i> and <i>z</i> components. The prototype of QCC is the quantum compass model including novel topological QPs beyond LGW, and consequently one can also anticipate the existence of novel topological QPs in QCC. However, very little attention has been paid to the QPs and QPTs for QCC, which deserves to be further investigated. By using the infinite time evolving block decimation in the presentation of matrix product states, we study the QPs and QPTs of QCC. To characterize QPs and QPTs of QCC, the ground state energy, local order parameter, topological long-range nonlocal string correlation order parameters, critical exponent, correlation length and central charge are calculated. The results show the phase diagram of QCC including local antiferromagnetic phase, local stripe antiferromagnetic phase, oscillatory odd Haldane phase and monotonic odd Haldane phase. The QPTs from oscillatory odd Haldane phase to local stripe antiferromagnetic phase and from local antiferromagnetic phase to monotonic odd Haldane phase are continuous; on the contrary, QPTs from local stripe antiferromagnetic phase to local antiferromagnetic phase and from oscillatory odd Haldane phase to monotonic odd Haldane phase are discontinuous. The crossing point where the line of continuous QPTs meets with the line of discontinuous QPTs is the multiple critical point. The critical exponents <i>β</i> of local antiferromagnetic order parameter, local stripe antiferromagnetic order parameter, topological long-range nonlocal oscillatory odd string correlation order parameter, and topological long-range nonlocal monotonic odd string correlation order parameter are all equal to 1/8. Moreover, <inline-formula><tex-math id="M3">\begin{document}$\beta =1/8$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211433_M3.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211433_M3.png"/></alternatives></inline-formula> and the central charges <inline-formula><tex-math id="M4">\begin{document}$c = 1/2$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211433_M4.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="3-20211433_M4.png"/></alternatives></inline-formula> at the critical points show that the QPTs from local phases to nonlocal phases belong to the Ising-type universality class.

Evidence of the isoelectronic character of F doping in SmFeAsO1−xFx: a first-principles investigation

We study the electronic structure of the SmFeAsO1−xFx alloy by means of first-principle calculations. We find that, contrary to common believe, F-doping does not change the charge balance between electrons and holes free-carriers in SmFeAsO1−xFx. For energies within a narrow energy range accross , the effect of F-doping on the band structure dispersion is tiny in both the paramagnetic and stripe antiferromagnetic phase. The charge balance between the conducting FeAs-layer and the SmO1−xFx charge reservoir layer is not influenced by the compositional change. The additional charge carried by fluorine, with respect to the oxygen, is compensated by a change in the oxidation state of the Sm ion from 3+ to 2+. A comparison with the SmFe1−xCoxAsO system shows that such charge compensation by the Sm ion is not shared by donors substituting at the Fe site.

Spin glass in the bond-diluted J1−J2 Ising model on the square lattice

We use Monte Carlo (MC) methods to simulate a two-dimensional (2D) bond-diluted Ising model on the square lattice which has frustration between the nearest-neighbor interaction J1 and the next-nearest-neighbor interaction J2. In this paper, we use the parallel tempering algorithm to study the thermodynamics for different diluted ratio x and give the phase diagram. The presence of both frustration and disorder results in a spin-glass phase, which exists between the stripe antiferromagnetic phase and the Neel phase. We present the ground-state energy of T -> 0 and the size-dependence of Edwards-Anderson (EA) order parameter for the spin glass phase. By scaling the mean energy and the EA order parameter from the simulated annealing with the Kibble-Zurek (KZ) mechanism, we obtain two different dynamic exponents z_E and z_q for the spin glass phase. Experimentally, this model has close implication with the FeAs plane of the iron-based superconductor BaFe2(As(1-x)P(x))2, where a spin-glass like phase was found.

Electronic properties of superconducting FeS

We report first-principles density-functional theory results on the electronic and magnetic properties of the recently discovered superconducting FeS, which reveals important differences with the other members of the iron-chalcogenides (FeSe and FeTe). The band structure of FeS is characterized by two hole bands at the Fermi energy with a fully occupied ${d}_{xy}$ band at $\mathrm{\ensuremath{\Gamma}}$. A stripe-antiferromagnetic phase with a small magnetic moment is the most stable magnetic solution, but different magnetic phases have comparable energies indicating a tight competition. Including local interactions treated within dynamical mean-field theory, we find significant correlation effects with orbital-dependent strength and character, even if all the fingerprints of correlations are slightly weaker than in FeSe. The study of the effect of pressure reveals significant changes in the electronic structure of the material and of the correlation effects. These results point toward further studies on the possible superconducting phase stabilized by pressure effects or two dimensionality, in analogy with pressurized and monolayer FeSe.

Zero-Temperature Study of a Tetrameric Spin-1/2 Chain in a Transverse Magnetic Field

We consider an alternating Heisenberg spin-$1/2$ antiferromagnetic-ferromagnetic ($AF-F$) chain with the space modulated dominant antiferromagnetic exchange and anisotropic ferromagnetic coupling (tetrameric spin-$1/2$ chain). The zero-temperature effect of a symmetry breaking transverse magnetic field on the model is studied numerically. It is found that the anisotropy effect on the ferromagnetic coupling induces two new gapped phases. We identified their orderings as a kind of the stripe-antiferromagnetic phase. As a result, the magnetic phase diagram of the tetrameric chain shows five gapped quantum phases and the system is characterized by four critical fields which mark quantum phase transitions in the ground state of the system with the changing transverse magnetic field. We have also exploited the well known bipartite entanglement (name as concurrence) and global entanglement tools to verify the occurrence of quantum phase transitions and the corresponding critical points.

Elucidating the magnetic and superconducting phases in the alkali metal intercalated iron chalcogenides

The complex interdigitated phases have greatly frustrated attempts to document the basic features of the superconductivity in the alkali metal intercalated iron chalcogenides. Here, using elastic neutron scattering, energy-dispersive x-ray spectroscopy, and resistivity measurements, we elucidate the relations of these phases in Rb$_{1-\delta}$Fe$_y$Se$_{2-z}$S$_z$. We find: i) the iron content is crucial in stabilizing the stripe antiferromagnetic (AF) phase with rhombic iron vacancy order ($y\approx1.5$), the block AF phase with $\sqrt{5}\times \sqrt{5}$ iron vacancy order ($y\approx1.6$), and the iron vacancy-free phase ($y\approx2$); ii) the superconducting phase ($z=0$) evolves into a metallic phase ($z>1.5$) with sulfur substitution due to the progressive decrease of the electronic correlation strength. Both the stripe AF phase and the block AF phase are Mott insulators. Our data suggest that there are miscibility gaps between these three phases. The existence of the miscibility gaps in the iron content is the key to understanding the relationship between these complicated phases.

Structural and magnetic phase transitions inCa0.73Le0.27FeAs2with electron-overdoped FeAs layers

We report a study of the Ca$_{0.73}$La$_{0.27}$FeAs$_2$ single crystals. We unravel a monoclinic to triclinic phase transition at 58 K, and a paramagnetic to stripe antiferromagnetic (AFM) phase transition at 54 K, below which spins order 45$^\circ$ away from the stripe direction. Furthermore, we demonstrate this material is substantially structurally untwinned at ambient pressure with the formation of spin rotation walls (S-walls). Finally, in addition to the central-hole and corner-electron Fermi pockets usually appearing in Fe pnictide superconductors, angle-resolved photoemission (ARPES) measurements resolve a Fermiology where an extra electron pocket of mainly As chain character exists at the Brillouin zone edge.

Magnetic order driven by orbital ordering in the semiconducting KFe1.5Se2

The two-orbital Hubbard model is studied numerically by using the Hartree-Fock approximation in both real space and momentum space, and the ground-state properties of the alkali metal iron selenide semiconducting KFe1.5Se2 are investigated. A rhombus-type Fe vacancy order with stripetype antiferromagnetic (AFM) order is found, as was observed in neutron scattering experiments [J. Zhao, et al., Phys. Rev. Lett. 109, 267003 (2012)]. Hopping parameters are obtained by fitting the experimentally observed stripe AFM phase in real space. These hopping parameters are then used to study the ground-state properties of the semiconductor in momentum space. It is found to be a strongly correlated system with a large on-site Coulomb repulsion U, similar to the AFM Mott insulator — the parent compound of copper oxide superconductors. We also find that the electronic occupation numbers and magnetizations in the dxz and dyz orbitals become different simultaneously when U > Uc (∼3.4 eV), indicating orbital ordering. These results imply that the rotational symmetry between the two orbitals is broken by orbital ordering and thus drives the strong anisotropy of the magnetic coupling that has been observed by experiments and that the stripe-type AFM order in this compound may be caused by orbital ordering together with the observed large anisotropy.

Quantum phase diagram of the spin-1J1−J2Heisenberg model on the honeycomb lattice

Strongly correlated systems with geometric frustrations can host the emergent phases of matter with unconventional properties. Here, we study the spin $S = 1$ Heisenberg model on the honeycomb lattice with the antiferromagnetic first- ($J_1$) and second-neighbor ($J_2$) interactions ($0.0 \leq J_2/J_1 \leq 0.5$) by means of density matrix renormalization group (DMRG). In the parameter regime $J_2/J_1 \lesssim 0.27$, the system sustains a N\'{e}el antiferromagnetic phase. At the large $J_2$ side $J_2/J_1 \gtrsim 0.32$, a stripe antiferromagnetic phase is found. Between the two magnetic ordered phases $0.27 \lesssim J_2/J_1 \lesssim 0.32$, we find a \textit{non-magnetic} intermediate region with a plaquette valence-bond order. Although our calculations are limited within $6$ unit-cell width on cylinder, we present evidence that this plaquette state could be a strong candidate for this non-magnetic region in the thermodynamic limit. We also briefly discuss the nature of the quantum phase transitions in the system. We gain further insight of the non-magnetic phases in the spin-$1$ system by comparing its phase diagram with the spin-$1/2$ system.

Competing spin-liquid states in the spin-12Heisenberg model on the triangular lattice

We study the spin-$1/2$ Heisenberg model on the triangular lattice with the antiferromagnetic first ($J_1$) and second ($J_2$) nearest-neighbor interactions using density matrix renormalization group. By studying the spin correlation function, we find a $120^{\circ}$ magnetic order phase for $J_2 \lesssim 0.07 J_1$ and a stripe antiferromagnetic phase for $J_2 \gtrsim 0.15 J_1$. Between these two phases, we identify a spin liquid region characterized by the exponential decaying spin and dimer correlations, as well as the large spin singlet and triplet excitation gaps on finite-size systems. We find two near degenerating ground states with distinct properties in two sectors, which indicates more than one spin liquid candidates in this region. While the sector with spinon is found to respect the time reversal symmetry, the even sector without a spinon breaks such a symmetry for finite-size systems. Furthermore, we detect the signature of the fractionalization by following the evolution of different ground states with inserting spin flux into the cylinder system. Moreover, by tuning the anisotropic bond coupling, we explore the nature of the spin liquid phase and find the optimal parameter region for the gapped $Z_2$ spin liquid.

Mott localization in a pure stripe antiferromagnetRb1−δFe1.5−σS2

A combination of neutron diffraction and angle-resolved photoemission spectroscopy measurements on a pure antiferromagnetic stripe Rb$_{1-\delta}$Fe$_{1.5-\sigma}$S$_2$ is reported. A neutron diffraction experiment on a powder sample shows that a 98$\%$ volume fraction of the sample is in the antiferromagnetic stripe phase with rhombic iron vacancy order and a refined composition of Rb$_{0.66}$Fe$_{1.36}$S$_{2}$, and that only 2$\%$ of the sample is in the block antiferromagnetic phase with $\sqrt{5}\times \sqrt{5}$ iron vacancy order. Furthermore, a neutron diffraction experiment on a single crystal shows that there is only a single phase with the stripe antiferromagnetic order with the refined composition of Rb$_{0.78}$Fe$_{1.35}$S$_2$, while the phase with block antiferromagnetic order is absent. Angle-resolved photoemission spectroscopy measurements on the same crystal with the pure stripe phase reveal that the electronic structure is gapped at the Fermi level with a gap larger than 0.325 eV. The data collectively demonstrates that the extra 10$\%$ iron vacancies in addition to the rhombic iron vacancy order effectively impede the formation of the block antiferromagnetic phase; the data also suggest that the stripe antiferromagnetic phase with rhombic iron vacancy order is a Mott insulator.

Disordered phase in three-dimensional antiferromagnetic frustrated spin-1 xy model with ring exchange interaction and single-ion anisotropy

Abstract In this paper we study the quantum phase transitions in a three-dimensional antiferromagnetic J 1 − J 2 xy model for spin 1 with coupling between planes α = J ′ J 1 , single ion anisotropy D and ring exchange interactions K > 0 . We investigate the zero temperature phase diagram of the model using Schwinger's boson SU ( 3 ) method. We find an intermediate disordered magnetic phase, which separates the ordered phase at wave vector k = ( π , π , π ) ( J 1 > > J 2 ) and the stripe antiferromagnetic phase ( J 1 J 2 ) at wave vector k = ( 0 , π , π ) . The ring exchange interaction K widens the disordered region in the phase diagram.

Whether FeTe is superconductor: Insights from first-principles calculations

Abstract We present a first-principles pseudopotential study on the electronic structure, phonon structure and the electron–phonon interaction of stoichiometric FeTe in both the nonmagnetic and double stripe antiferromagnetic phases. Our electronic structure calculations show that the nesting effect of Fermi surface is not present in stoichiometric FeTe after considering the magnetic interaction. Comparing the phonon behavior in the double stripe antiferromagnetic phase with that in the nonmagnetic phase, we find that the spin–lattice interaction can lead to the phonon softening and increase electron–phonon coupling constant λ by about 33%, which is similar to other iron-based superconductors in the single stripe antiferromagnetic phase. We suggest that the phonon softening may have no clear contact with the specific magnetic order in the ground state. Finally, we make some discussion about whether FeTe can be superconductor combining our first-principles calculations.

Phase transitions in the frustrated Ising model on the square lattice

We consider the thermal phase transition from a paramagnetic to a stripe-antiferromagnetic phase in the frustrated two-dimensional square-lattice Ising model with competing interactions ${J}_{1}<0$ (nearest neighbor, ferromagnetic) and ${J}_{2}>0$ (second neighbor, antiferromagnetic). The striped phase breaks a ${Z}_{4}$ symmetry and is stabilized at low temperatures for $g={J}_{2}/|{J}_{1}|>1/2$. Despite the simplicity of the model, it has proved difficult to precisely determine the order and the universality class of the phase transitions. This was done convincingly only recently by Jin et al. [Phys. Rev. Lett. 108, 045702 (2012)]. Here, we further elucidate the nature of these transitions and their anomalies by employing a combination of cluster mean-field theory, Monte Carlo simulations, and transfer-matrix calculations. The ${J}_{1}$-${J}_{2}$ model has a line of very weak first-order phase transitions in the whole region $1/2<g<{g}^{*}$, where ${g}^{*}=0.67\ifmmode\pm\else\textpm\fi{}0.01$. Thereafter, the transitions from $g={g}^{*}$ to $g\ensuremath{\rightarrow}\ensuremath{\infty}$ are continuous and can be fully mapped, using universality arguments, to the critical line of the well-known Ashkin-Teller model from its four-state Potts point to the decoupled Ising limit. We also comment on the pseudo-first-order behavior at the Potts point and its neighborhood in the Ashkin-Teller model on finite lattices, which in turn leads to the appearance of similar effects in the vicinity of the multicritical point ${g}^{*}$ in the ${J}_{1}$-${J}_{2}$ model. The continuous transitions near ${g}^{*}$ can therefore be mistaken for first-order transitions, and this realization was the key to understanding the paramagnetic-striped transition for the full range of $g>1/2$. Most of our conclusions are based on Monte Carlo calculations, while the cluster mean-field and transfer-matrix results provide useful methodological benchmarks for weakly first-order behaviors and Ashkin-Teller criticality.

Evidence of a spin liquid with hard-core bosons in a square lattice

We show that laser-assisted hopping of hard-core bosons in a square optical lattice can be described by an antiferromagnetic J1–J2XY model with a tunable ratio of J2/J1. We numerically investigated the phase diagram of the J1–J2XY model using both the tensor network algorithm for infinite systems and the exact diagonalization for small clusters and found strong evidence that in the intermediate region around J2/J1 ∼ 0.5, there is a spin liquid phase with vanishing magnetization and valence bond orders, which interconnects the Néel state on the J2 ≪ J1 side and the stripe antiferromagnetic phase on the J2 ≫ J1 side. This finding opens up the possibility of studying the exotic spin liquid phase in a realistic experimental system using ultracold atoms in an optical lattice.

Modeling the role of the fluorine dopant in the magnetic phase diagram of LaFeAsO1−xFxsuperconductors

By using first-principles calculations we clarify the origin of the doping-induced transition from a stripe-antiferromagnetic phase to a nonmagnetic phase in LaFeAsO${}_{1\ensuremath{-}x}$F${}_{x}$. The explicit description of the F atoms in the calculations is found to be essential for reproducing the observed phase transition. Our study shows that the concerted effects of lattice distortion and band filling arising from the dopants act to lower the energy of an unoccupied band of predominant Fe ${d}_{yz}$ character, until it crosses the Fermi level and the Fe magnetic moment is quenched.

Alternating Heisenberg Spin-1/2 Chains in a Transverse Magnetic Field

The ground-state phase diagram of alternating spin-1/2 chains with anisotropic ferromagnetic coupling under the influence of a symmetry-breaking transverse magnetic field is studied using the exact diagonalization technique. In the limit where the antiferromagnetic coupling is dominant, we have identified two Ising-type quantum phase transitions. We have calculated two critical fields h c1 and h c2 , corresponding to the transition between different magnetic phases of the system. It is found that the intermediate state ( h c1 < h < h c2 ) is gapful, and describes the stripe-antiferromagnetic phase.