Antiferromagnetic Interchain Coupling Research Articles

Coupling between antiferromagnetic and spin-glass orders in the quasi-one-dimensional iron tellurideTaFe1+xTe3(x=0.25)

Understanding the interplay among different magnetic exchange interactions and its physical consequences, especially in the presence of itinerant electrons and disorders, remains one of the central themes in condensed matter physics. In this vein, the coupling between antiferromagnetic and spin glass orders may lead to large exchange bias, a property of potential broad technological applications. In this article, we report the coexistence of antiferromagnetic order and spin glass behaviors in a quasi-one-dimensional iron telluride TaFe$_{1+x}$Te$_3$ ($x$=0.25). Its antiferromagnetism is believed to arise from the antiferromagnetic interchain coupling between the ferromagnetically aligned FeTe chains along the $b$-axis, while the spin glassy state stems from the disordered Fe interstitials. This dichotomic role of chain and interstitial sublattices is responsible for the large exchange bias observed at low temperatures, with the interstitial Fe acting as the uncompensated moment and its neighboring Fe chain providing the source for its pinning. This iron-based telluride may thereby represent a new paradigm to study the large family of transition metal chalcogenides whose magnetic order or even the dimensionality can be tuned to a large extent, forming a fertile playground to manipulate or switch the spin degrees of freedom thereof.

Quasi-one-dimensional magnetic properties of NiNb2−xVxO6 compounds synthesized at high pressure in a nonstandard columbite-type structure

We report on the low-dimensional magnetic behavior of the series of compounds ${\mathrm{NiNb}}_{2\ensuremath{-}x}{\mathrm{V}}_{x}{\mathrm{O}}_{6}$ ($0\ensuremath{\le}x\ensuremath{\le}2$), with a columbite-type crystal structure stabilized at high pressure and temperature. Based on susceptibility, magnetization, and specific-heat measurements, the system is characterized as presenting quasi-one-dimensional magnetism, with ${\mathrm{Ni}}^{2+}$ magnetic moments that can be modeled as Ising spins, placed along zigzag chains in the crystal structure. The low-temperature phase is found to consist of an antiferromagnetic arrangement of ferromagnetic chains, and a metamagnetic transition to uniform ferromagnetic order is observed under magnetic fields slightly above ${\ensuremath{\mu}}_{0}H=1\phantom{\rule{4pt}{0ex}}\mathrm{T}$. We discuss the effects of substituting vanadium for niobium, maintaining the same crystal structure along the whole series of samples. In particular, the long-range magnetic order, most clearly seen for $x=0$, tends to be suppressed as the vanadium content is increased. The exchange interactions are quantified, revealing that the ferromagnetic intrachain interactions vary from about $7\phantom{\rule{4pt}{0ex}}\mathrm{K}$ for ${\mathrm{NiNb}}_{2}{\mathrm{O}}_{6}$ to $2\phantom{\rule{4pt}{0ex}}\mathrm{K}$ for ${\mathrm{NiV}}_{2}{\mathrm{O}}_{6}$, remaining one order of magnitude larger than the mean antiferromagnetic interchain coupling.

Effect of interchain coupling in the frustrated spin one heisenberg model with easy plane single ion anisotropy

We study the quantum disordered phase of the anisotropic Heisenberg spin one model with ferromagnetic nearest-neighbor interactions, frustrating antiferromagnetic next-nearest-neighbor interactions along the chain and antiferromagnetic interchain couplings along the axes perpendicular to the chain. We use the SU(3) Schwinger boson technique and calculate the phase diagram at zero temperature. The gap as a function of temperature is also presented.

Two new 4-coordinate Cu(II) chains with 1,2,3-triazole derivate as bridging ligand: Synthesis, structures and magnetic properties

Two one-dimensional Cu(II) coordination polymers, [Cu(tdp)X2]n (X = Cl(1), Br(2), tdp = 2,2’-(1H-1,2,3-triazole-1,5-diyl)dipyridine) have been synthesized and characterized, which are the first two examples of 1D CuII chains bridging by the rigid 1,2,3-triazole ligand. Compounds 1 and 2 are isomorphous. Single-crystal X-ray diffraction revealed that the ligands bridge adjacent CuII ions into an infinite one-dimensional chain with a zigzag motif in compound 1. Meanwhile, the presence of weak face-to-face π···π interactions between pyridine ring planes of two adjacent chains leads to the stabilization of the molecular packing. DC magnetic susceptibility measurements indicated the presence of weak ferromagnetic interactions (J = 1.91 cm−1 for 1, J = 0.48 cm−1 for 2) between adjacent CuII ions within the chains and antiferromagnetic interchain coupling (J′ = −0.20 cm−1 for 1, J′ = −0.10 cm−1 for 2) due to the π···π interactions.

Symmetry protected topological Luttinger liquids and the phase transition between them

We show that a doped spin-1/2 ladder with antiferromagnetic intra-chain and ferromagnetic inter-chain coupling is a symmetry protected topologically non-trivial Luttinger liquid. Turning on a large easy-plane spin anisotropy drives the system to a topologically-trivial Luttinger liquid. Both phases have full spin gaps and exhibit power-law superconducting pair correlation. The Cooper pair symmetry is singlet dxy in the non-trivial phase and triplet Sz=0 in the trivial phase. The topologically non-trivial Luttinger liquid exhibits gapless spin excitations in the presence of a boundary, and it has no non-interacting or mean-field theory analog even when the fluctuating phase in the charge sector is pinned. As a function of the strength of spin anisotropy there is a topological phase transition upon which the spin gap closes. We speculate these Luttinger liquids are relevant to the superconductivity in metalized integer spin ladders or chains.

Thermodynamics of frustrated ferromagnetic spin-12Heisenberg chains: Role of interchain coupling

The thermodynamics of coupled frustrated ferromagnetic chains is studied within a spin-rotation-invariant Green's function approach. We consider an isotropic Heisenberg spin-half system with a ferromagnetic in-chain coupling $J_1<0$ between nearest neighbors and a frustrating antiferromagnetic next-nearest neighbor in-chain coupling $J_2>0$. We focus on moderate strength of frustration $J_2 < |J_1|/4$ such that the in-chain spin-spin correlations are predominantly ferromagnetic. We consider two inter-chain couplings (ICs) $J_{\perp,y}$ and $J_{\perp,z}$, corresponding to the two axis perpendicular to the chain, where ferromagnetic as well as antiferromagnetic ICs are taken into account. We discuss the influence of frustration on the ground-state properties for antiferromagnetic ICs, where the ground state is of quantum nature. The major part of our study is devoted to the finite-temperature properties. We calculate the critical temperature $T_{c}$ as a function of the competing exchange couplings $J_{2},J_{\perp,y}, J_{\perp,z}$. We find that for fixed ICs $T_c$ monotonically decreases with increasing frustration $J_2$, where as $J_2 \to |J_1|/4$ the $T_c(J_2)$-curve drops down rapidly. To characterize the magnetic ordering below and above $T_c$ we calculate the spin-spin correlation functions $\langle {\bf S}_0 {\bf S}_{\bf R} \rangle$, the magnetic order parameter $M$, the uniform static susceptibility $\chi_0$ as well as the correlation length $\xi$. Moreover, we discuss the specific heat $C_V$ and the temperature dependence of the excitation spectrum $\omega_{\mathbf{q}}$. As $J_2 \to |J_1|/4$ some unusual frustration-induced features were found, such as an increase of the in-chain spin stiffness (in case of ferromagnetic ICs) or of the in-chain spin-wave velocity (in case of antiferromagnetic ICs) with growing temperature.

Spin superconductivity in the frustrated two-dimensional antiferromagnet in the square lattice

We use the SU(2) Schwinger boson formalism to study the spin transport in the two-dimensional S=1/2 frustrated Heisenberg antiferromagnet in a square lattice, considering the second-neighbors interactions in the diagonal. We have obtained a spin superfluid behavior for the spin transport to this system similar to obtained recently to the triangular lattice. We consider an antiferromagnetic inter-chain coupling on the diagonal, J2>0, and the nearest-neighbor coupling antiferromagnetic J1>0. We also have in the critical temperature T0, where the correlation length ξ→0, that the system suffers a transition from an ordered ground state to a disordered ground state.

Magnetic anisotropy in the frustrated spin-chain compoundβ−TeVO4

Isotropic and anisotropic magnetic behavior of the frustrated spin chain compound $\beta$-TeVO$_4$ is reported. Three magnetic transitions observed in zero magnetic field are tracked in fields applied along different crystallographic directions using magnetization, heat capacity, and magnetostriction measurements. Qualitatively different temperature-field diagrams are obtained below 10 T for the field applied along $a$ or $b$ and along $c$, respectively. In contrast, a nearly isotropic high-field phase emerges above 18 T and persists up to the saturation that occurs around 22.5 T. Upon cooling in low fields, the transitions at $T_{\rm N1}$ and $T_{\rm N2}$ toward the spin-density-wave and stripe phases are of the second order, whereas the transition at $T_{\rm N3}$ toward the helical state is of the first order and entails a lattice component. Our microscopic analysis identifies frustrated $J_1-J_2$ spin chains with a sizable antiferromagnetic interchain coupling in the $bc$ plane and ferromagnetic couplings along the $a$ direction. The competition between these ferromagnetic interchain couplings and the helical order within the chain underlies the incommensurate order along the $a$-direction, as observed experimentally. Although a helical state is triggered by the competition between $J_1$ and $J_2$ within the chain, the plane of the helix is not uniquely defined because of competing magnetic anisotropies. Using high-resolution synchrotron diffraction and $^{125}$Te nuclear magnetic resonance, we also demonstrate that the crystal structure of $\beta$-TeVO$_4$ does not change down to 10 K, and the orbital state of V$^{4+}$ is preserved.

Spin excitations used to probe the nature of exchange coupling in the magnetically ordered ground state ofPr0.5Ca0.5MnO3

We have used time-of-flight inelastic neutron scattering to measure the spin wave spectrum of the canonical half-doped manganite Pr$_{0.5}$Ca$_{0.5}$MnO$_{3}$, in its magnetic and orbitally ordered phase. The data, which cover multiple Brillouin zones and the entire energy range of the excitations, are compared with several different models that are all consistent with the CE-type magnetic order, but arise through different exchange coupling schemes. The Goodenough model, i.e. an ordered state comprising strong nearest neighbor ferromagnetic interactions along zig-zag chains with antiferromagnetic inter-chain coupling, provides the best description of the data, provided that further neighbor interactions along the chains are included. We are able to rule out a coupling scheme involving formation of strongly bound ferromagnetic dimers, i.e. Zener polarons, on the basis of gross features of the observed spin wave spectrum. A model with weaker dimerization reproduces the observed dispersion but can be ruled out on the basis of discrepancies between the calculated and observed structure factors at certain positions in reciprocal space. Adding further neighbor interactions results in almost no dimerization, i.e. recovery of the Goodenough model. These results are consistent with theoretical analysis of the degenerate double exchange model for half-doping, and provide a recipe for how to interpret future measurements away from half-doping, where degenerate double exchange models predict more complex ground states.

Interplay of interchain interactions and exchange anisotropy: Stability and fragility of multipolar states in spin-12quasi-one-dimensional frustrated helimagnets

We quantify the stability of the formation of multipolar states against always present interchain couplings in quasi-one-dimensional spin-$\frac{1}{2}$ chain systems with a frustrating in-chain ${J}_{1}\ensuremath{-}{J}_{2}$ exchange, including parameter regimes that are of direct relevance to many edge-shared cuprate spin-chain compounds. Three representative types of antiferromagnetic interchain coupling and the presence of uniaxial exchange anisotropy are considered. The magnetic phase diagrams are determined by density matrix renormalization group calculations and completed by very accurate analytic and numerical results for the nematic and the dipolar phases employing the hard-core-boson approach. We establish that a sizable interchain coupling has a strong influence on the possible instability of multipolar phases at high magnetic fields in the vicinity of the saturation fields in favor of the usual dipolar one-magnon phase. Moreover, skew interchain couplings strongly affect the pitch of spiral states. Our theoretical results bring to the fore candidate materials close to quantum nematic/triatic ordering.

{Dy(α-fur)3}n: from double relaxation single-ion magnet behavior to 3D ordering

The synthesis and magnetostructural properties of a new low-dimensional magnetic system based on α-furoate ligands, {[Dy(α-C4H3OCOO)(μ-(α-C4H3OCOO))2(H2O)3]}n, abbreviated {Dy(α-fur)3}n, are reported. X-ray diffraction experiments results evidence the presence of two different Dy coordination environment types differing only in the position of one of the furoate ligands. The crystallographic structure is formed by polymeric chains along the c-axis, each composed of just one Dy type, coupled within the bc-plane with chains of the same Dy type. These planes, each of them containing only one Dy type, are randomly stacked along the a-axis. The magnetic behaviour was studied by magnetization, static and dynamic susceptibility, heat capacity measurements and ab initio simulations. The directions of the easy axes of magnetization, gyromagnetic values and energy level structures of the two Dy types were obtained from ab initio calculations. {Dy(α-fur)3}n exhibits slow magnetic relaxation dynamics below 10 K. The two Dy types with different coordination environments behave as single-ion magnets, with different thermal activation energies of 80.5(6) K and 32.4(5) K, until they reach, upon cooling, a quantum tunneling (QT) regime. Magnetic diluted samples, substituting Dy by Y, {Y(x)Dy(1-x)(α-fur)3}n, were prepared to study the effect of intercluster interactions. Decreasing the Dy interaction by dilution by 90-95% leaves the activation energy unchanged, but shifts the transition to the QT regime to lower temperatures. At T = 2.4 K the tunneling time constant has been shown to decrease weakly with the field in the x = 0 case, and more strongly for x = 0.9. As the external field increases, quantum tunneling is quenched and a new slow relaxation appears that is identified at high fields as caused by a direct relaxation process. As the temperature is decreased, interchain AF coupling becomes effective and gives rise to the occurrence of an antiferromagnetic 3D order transition at T(N) = 0.66 K. From all the evidence, it is concluded that within each bc-plane Dy ions arrange in chains along the c-direction, having weak uncompensated ferromagnetic spin-canted intrachain coupling and antiferromagnetic interchain coupling.

Magnetic model forA2CuP2O7(A=Na, Li): One-dimensional versus two-dimensional behavior

We report magnetization measurements, full-potential band structure calculations, and microscopic modeling for the spin-1/2 Heisenberg magnets A2CuP2O7 (A = Na, Li). Based on a quantitative evaluation of the leading exchange integrals and the subsequent quantum Monte-Carlo simulations, we propose a quasi-one-dimensional magnetic model for both compounds, in contrast to earlier studies that conjectured on the two-dimensional scenario. The one-dimensional nature of A2CuP2O7 is unambiguously verified by magnetization isotherms measured in fields up to 50 T. The saturation fields of about 40 T for both Li and Na compounds are in excellent agreement with the intrachain exchange J1 ~ 27 K extracted from the magnetic susceptibility data. The proposed magnetic structure entails spin chains with the dominating antiferromagnetic nearest-neighbor interaction J1 and two inequivalent, nonfrustrated antiferromagnetic interchain couplings of about 0.01*J1 each. A possible long-range magnetic ordering is discussed in comparison with the available experimental information.

Magnetic hysteresis and domain wall dynamics in single chain magnets with antiferromagneticinterchain coupling

Using Monte Carlo simulations we investigate magnetic hysteresis in two- andthree-dimensional systems of weakly antiferromagnetically coupled spin chains based on ascenario of domain wall (kink) motion within the chains. By adapting the model of walkersto simulate the domain wall dynamics and using the Ising-like dipole–dipole model, westudy the effects of interchain coupling, temperature and anisotropy axis direction onhysteresis curves.

Growth and Magnetic Properties of La2/3Sr1/3MnO3/Ca3Co2O6 Bilayers

La 2/3 Sr 1/3 MnO 3 (LSMO)/Ca 3 CO 2 O 6 bilayers have been grown by pulsed laser deposition, and their structural and magnetic properties have been investigated with an emphasis on the interface exchange interaction. It is found that both Ca 3 Co 2 O 6 and LSMO layers are textured and continuous, with a homogeneous thickness and with a sharp interface. The magnetic measurements indicate an antiferromagnetic interchain coupling with an ordering temperature of T 1 = 22 K and a transition to a frozen spin state at T 2 = 10 K, similar to those observed in bulk Ca 3 CoO 6 . The Curie temperature of LSMO is about 325 K. The temperature dependent minor magnetization loops point to the existence of a ferromagnetic interaction at low temperature between the LSMO and the Ca 3 CO 2 O 6 layers. This suggests a good preservation of the magnetic properties of LSMO and Ca 3 C O2 O 6 at the LSMO/Ca 3 Co 2 O 6 interface with possible issues in the study of the electronic properties of Ca 3 Co 2 O 6 .

Phase transition, crystal structure, and magnetic order in VOCl

VOCl develops magnetic order below ${T}_{\text{N}}=80.3(3)\text{ }\text{K}$. Employing single-crystal x-ray diffraction and powder neutron diffraction it is shown that the magnetic phase transition is accompanied by a small, temperature-dependent monoclinic lattice distortion with $\ensuremath{\gamma}=90.212(2)\ifmmode^\circ\else\textdegree\fi{}$ at $T=3.2\text{ }\text{K}$. The phase transition presumably is of second order with a critical exponent $\ensuremath{\beta}=0.099(12)$. The monoclinic distortion lifts the frustration of interchain interactions along $\frac{1}{2}\mathbf{a}\ifmmode\pm\else\textpm\fi{}\frac{1}{2}\mathbf{b}$ of the orthorhombic room-temperature structure with the result that chains of antiferromagnetic order exist along $\frac{1}{2}\mathbf{a}+\frac{1}{2}\mathbf{b}$ while ferromagnetic chains exist along $\frac{1}{2}\mathbf{a}\ensuremath{-}\frac{1}{2}\mathbf{b}$. Both antiferromagnetic interchain coupling (if stronger along $\frac{1}{2}\mathbf{a}+\frac{1}{2}\mathbf{b}$ than along $\frac{1}{2}\mathbf{a}\ensuremath{-}\frac{1}{2}\mathbf{b}$) and ferromagnetic interchain coupling (if stronger along $\frac{1}{2}\mathbf{a}\ensuremath{-}\frac{1}{2}\mathbf{b}$ than along $\frac{1}{2}\mathbf{a}+\frac{1}{2}\mathbf{b}$) can explain the observed magnetic superstructure with magnetic space group $F{2}^{\ensuremath{'}}/{d}^{\ensuremath{'}}$ on the $2a\ifmmode\times\else\texttimes\fi{}2b\ifmmode\times\else\texttimes\fi{}2c$ supercell (standard setting $C{2}^{\ensuremath{'}}/{c}^{\ensuremath{'}}$) and with magnetic moments parallel to $\mathbf{a}$. Remarkably, the lattice distortion is not accompanied by a structural distortion so that the driving force for the lattice distortion is completely governed by the magnetic interactions.

Electronic structure of the weakly coupled edge-sharingMnO4 spin- chain compound LiMnVO4: an ab initio study

Based on fully self-consistent first-principles density functional theory(DFT) calculations as well as classical spin analysis, we study the electronicstructure and magnetic interactions of the spinel-related compoundLiMnVO4. Four possible ordered spin states have been considered by spin-polarized generalizedgradient approximation (GGA) calculations. The antiferromagnetic (AFM) configurationwith both intra-chain and inter-chain AFM coupling interactions is energetically favorableamong these magnetic ordered states. The calculated AFM solution agrees well witha series of experimental measurements. The intra-atomic exchange splitting ofthe Mn 3d spin-up and spin-down states results in the insulating behavior ofLiMnVO4. The Heisenberg Hamiltonian is used to deduce the magnetic coupling parametersby adopting Noodleman’s broken symmetry method. The intra-chain AFMinteractions are much stronger than the inter-chain AFM interactions and thusLiMnVO4 can be described as a weakly coupled edge-sharing spin chain system. We propose that the presence of the side groups of edge-sharingLiO4 and VO4 tetrahedra are contributing to the intra-chain AFM interactions in the nearly90° Mn–O–Mn bond configuration of the edge-sharingMnO4 chains.

Magnetic Coupling and Anisotropy in a Series of Mixed Chain Charge‐Transfer Salts [M(Cp*)2][M′(tds)2] (M = Fe, Mn, Cr; M′ = Ni, Pt)

AbstractThe preparation of new charge‐transfer (CT) salts based on the decamethylmetallocenium donors (D), [M(Cp*)2] (M = Mn, Cr), and on the bis[bis(trifluoromethyl)ethylene diselenolato]metalate(III) acceptors (A), [M′(tds)2] (M = Ni, Pt), yielded four new members of the family of CT salts [M(Cp*)2][M′(tds)2] {M/M′ = Fe/Ni (1), Fe/Pt (2), Mn/Ni (3), Mn/Pt (4), Cr/Ni (5), Cr/Pt (6)}. Their crystal structures consist of anarrangement of parallel mixed chains, DADADA, with short D–A contacts and large interchain separations. The CT salts 1–5 are isostructural and 6 shows minor differences in the interchain arrangements. The analysis of the intermolecular contacts, in the framework of the McConnell I model, provides a fair interpretation of the magnetic coupling. The behavior of these salts is dominated by the ferromagnetic (FM) D–A intrachain interactions. Coexisting weaker antiferromagnetic (AF) interchain couplings induce AF transitions in 2, 3, 4, and 6, with TN = 3.3, 2.1, 5.8, and 5.2 K, respectively. The intrachain coupling and the TN values of the CT salts based on the [M(Cp*)2] (M = Fe, Mn) donors (1, 2, 3, and 4) were found to be in good agreement with those predicted by the mean field model. Compounds 5 and 6 exhibit weaker intrachain coupling and lower critical temperatures than those predicted by that model, which is attributed to weaker D–A interactions. The study of the low temperature behavior of the salts 3, 4, and 6 allowed the disclosure of the effect of the magnetic anisotropy of the donors. The CT salts based on highly anisotropic donors, such as 3 and 4, show metamagnetic (MM) behavior, with phase diagrams that include a paramagnetic (PM) and an AF phase, as previously observed for 2. In the phase diagram of 6, where the [Cr(Cp*)2] donor does not show magnetic anisotropy, a spin‐flop (SF) phase is present in addition to the PM and AF phases. This is the first time an SF phase was observed in [M(Cp*)2]‐based CT salts. (© Wiley‐VCH Verlag GmbH &amp; Co. KGaA, 69451 Weinheim, Germany, 2008)

Dimerization process and elementary excitations in spin–Peierls chains coupled byfrustrated interactions

We consider the ground state and the elementary excitations of an array of spin–Peierlschains coupled by elastic and magnetic interactions. It is expected that the effect of themagnetic interchain coupling will be to reduce the dimerization amplitude and that of theelastic coupling will be to confine the spin one-half solitons corresponding to each isolatedchain. We show that this is the case when these interactions are not frustrated. On theother hand, in the frustrated case we show that the amplitude of dimerization in theground state is independent of the strength of the interchain magnetic interactionin a broad range of values of this parameter. We also show that free solitonscould be the elementary excitations when only nearest neighbour interactions areconsidered. The case of an elastic interchain coupling is analysed on a generalenergetic consideration. To study the effect of the magnetic interchain interaction theproblem is simplified to a two-leg ladder, which is solved using density matrixrenormalization group (DMRG) calculations. We show that the deconfinement mechanismis effective even with a significantly strong antiferromagnetic interchain coupling.

Magnetic manifestations of competing intra- and inter-chain coupling effects in a new Fe(III)–Mn(III) cyanide-bridged complex

The assembling of [Mn(5-MeOsalen)(H 2O)] + and [(PzTp)Fe(CN) 3] − yielded the zigzag chain [(PzTp)Fe(CN) 3Mn(5-MeOsalen)·CH 3CN] n ( 1) (PzTp − = tetrakis(pyrazolyl)borate, 5-MeOsalen 2− = N, N′-ethylenebis(5-methoxysalicylideneiminate)). Its intricate magnetic properties can be understood by corroboration of experimental data with the DFT magneto-structural analysis and the comparison with the related congener based on the simpler Tp ligand (Tp − = hydrotris(pyrazolyl)borate), having the same molecular and supramolecular topology. The system shows ferromagnetic Fe(III)–Mn(III) couplings along the cyanide bridges, a D < 0 zero field splitting (ZFS) parameter on Mn(III) and weak antiferromagnetic inter-chain coupling. The interplay of intra- vs inter-chain parameters determines subtle magnetic properties, such as a field induced tuning of the network magnetism.

Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole) 2Cl 2

First-principles calculations have been performed to study the electronic band structure and the magnetic properties for the polymeric compound of Fe(thiazole) 2Cl 2. The calculations were based on density-functional theory and the full potential linearized augmented plane wave. From the total and the partial density of states and the atomic spin magnetic moments, it is found that Fe(thiazole) 2Cl 2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state. The spin magnetic moments of Fe(thiazole) 2Cl 2 is mainly assembled at the iron atom, with a little contributions from the chlorine, nitrogen, sulfur, carbon atoms. Based on the spin distribution obtained from calculation, it is found that the ferromagnetic intrachain coupling results from a spin delocalization from the Fe 2+ ions towards the dihalide-bridge and the N-donor thiazole ligands. The calculated ferromagnetic intrachain coupling parameter J ∥ is 26.8 meV per valence electron, the antiferromagnetic interchain coupling parameter J ⊥ is − 7.34 meV , which shows high magnetic anisotropy.