Phenomenological modeling of molecular-based rings beyond the strong exchange limit: Bond alternation and single-ion anisotropy effects

Kamieniarz, G.; Kozłowski, P.; Musiał, G.; Florek, Wojciech; Antkowiak, Michał; Haglauer, Monika; D'Auria, A. Caramico; Esposito, Francesco

doi:10.1016/j.ica.2008.03.106

Cited by 22 publications

(18 citation statements)

References 48 publications

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“…The values of the nearest neighbour coupling overestimate by a factor of 4 the results obtained by tting experimental data with the predictions of spin models [16,32,44]. This deciency is inherent, happens also in other DFT studies [43,41] and needs further studies.…”

Section: Dft Results For Crmentioning

confidence: 78%

Anisotropy, Geometric Structure and Frustration Effects in Molecule-Based Nanomagnets

et al. 2012

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In this paper we review our results of comprehensive study of molecular nanomagnets recently synthesized in the form of the chromium-based molecules and bimetallic copper-containing chains as well as we present some new ndings. We focus on eects of anisotropy, geometry and frustration appearing in various thermodynamic properties of the nanoscale magnets which are described by Heisenberg-like spin models and simulated by accurate numerical methods. We show that bond-dependent exchange anisotropy is needed to model magnetic torque in the Cd-doped chromium ring. We argue that only in the limit of innite rings (n → ∞) frustration can be considered as the opposite to bipartiteness in the odd numbered (3 ≤ n ≤ 9) s = 3/2 quantum spin rings. We analyse the inuence of exchange interactions and anisotropy on magnetic susceptibility of bimetallic (S = 3/2, s = 1/2) chains composed of Cu ions linked to dierent 3d ions by tting experimental data. We reach the remarkable consistency of the density functional theory estimates of the magnetic couplings in Cr8 molecule and provide strong support to the spin models exploited in the literature.

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Section: Dft Results For Crmentioning

confidence: 78%

Anisotropy, Geometric Structure and Frustration Effects in Molecule-Based Nanomagnets

et al. 2012

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“…To consider the macroscopic limit L → ∞, the quantum transfer matrix approach (QTM) is referred here [2][3][4]. Under the Suzuki-Trotter formula the partition function of the quantum chain can be converted into a series of approximants Z M of the equivalent two-dimensional classical system, where M is called the Trotter number.…”

Section: Modelmentioning

confidence: 99%

DMRG Approach to a Molecular-Based Bimetallic Chain Containing Re(IV) and Cu(II) Ions

et al. 2010

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The bimetallic chain complex [Cu(tren)]ReCl 6 is numerically analysed on the basis of the anisotropic quantum Heisenberg model without the mean-field corrections by the density-matrix renormalization group approach. The high accuracy results of our simulations have been fitted to the corresponding experimental susceptibility data above the crossover regime. The set of model parameters comprising the strength of antiferromagnetic couplings, the single-ion anisotropy term and the corresponding g factors have been found: J/k B = 3.5 ± 0.5 K, D/k B = 35 ± 5 K, g Cu = 2.07 ± 0.05 and g Re = 1.73 ± 0.01.

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“…Relatively not so large dimensions of eigenproblems make possible to apply exact (at least numerically) methods to quite complicated models [3,4]. In this communication we present two model Hamiltonians with results obtained by two different methods.…”

Section: Introductionmentioning

confidence: 99%

“…Introduction Molecular-based nanomagnets are important in fundamental physics and are good candidates for applications in the domain of magnetic storage, molecular spintronics and quantum computing [1, 2]. Relatively not so large dimensions of eigenproblems make possible to apply exact (at least numerically) methods to quite complicated models [3,4]. In this communication we present two model Hamiltonians with results obtained by two different methods.…”

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Modeling of the Experimental Molecular-Based Ring-Shaped Nanomagnets

et al. 2010

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Quantum transfer matrix technique and numerically exact diagonalization method are applied to the Heisenberg spin systems to model ring-shaped molecules. Two cases are investigated: (i) a dozen of S = 1 spins with additional biquadratic exchange and (ii) a dimetallic molecule Cr7Cd, where it is assumed that exchange anisotropy is determined in a local coordination system. In the latter case the calculated susceptibility is compared with experimental results.PACS numbers: 75.40.Cx, 75.40.Mg 1. Introduction Molecular-based nanomagnets are important in fundamental physics and are good candidates for applications in the domain of magnetic storage, molecular spintronics and quantum computing [1, 2]. Relatively not so large dimensions of eigenproblems make possible to apply exact (at least numerically) methods to quite complicated models [3,4]. In this communication we present two model Hamiltonians with results obtained by two different methods.At first we study influence of biquadratic exchange on the ground state energy and ordering of excited levels in the case of a dodecanuclear ring of spins S = 1 in the presence of single-ion anisotropy. Hence, the model Hamiltonian is as follows:

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Phenomenological modeling of molecular-based rings beyond the strong exchange limit: Bond alternation and single-ion anisotropy effects

Cited by 22 publications

References 48 publications

Anisotropy, Geometric Structure and Frustration Effects in Molecule-Based Nanomagnets

Anisotropy, Geometric Structure and Frustration Effects in Molecule-Based Nanomagnets

DMRG Approach to a Molecular-Based Bimetallic Chain Containing Re(IV) and Cu(II) Ions

Modeling of the Experimental Molecular-Based Ring-Shaped Nanomagnets

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