<i>Ab initio</i>study on a chain model of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Cr</mml:mtext></mml:mrow><mml:mn>8</mml:mn></mml:msub></mml:mrow></mml:math>molecular magnet

Tomecka, Daria M.; Bellini, V.; Troiani, Filippo; Manghi, F.; Kamieniarz, G.; Affronte, Marco

doi:10.1103/physrevb.77.224401

Cited by 27 publications

(48 citation statements)

References 34 publications

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“…2.36 eV 2.15 eV with that found in literature (J = 3.2 meV), using the Gaussian basis functions and the same B3LYP functional implemented in the NWChem package [9]. Even better estimates of J parameter [4,13] were obtained with GGA+U or LDA+U methods. However, these results depend on U parameter which can be tuned to t the experimental value.…”

Section: Tablesupporting

confidence: 52%

“…In our calculations we do not include spin-orbit coupling, as it was already shown that the dierences in the results are negligible [4,13] and the single-ion anisotropy for the Cr ions is known to be very small [2,26,27]. …”

Section: Dft Approachmentioning

confidence: 99%

“…7 in Ref. [13] presents the dependence of exchange interaction parameter J on the value of the Hubbard parameter U for GGA+U calculations. For U = 5 eV the experimental value J = 1.5 meV is reached.…”

Section: Tablementioning

confidence: 99%

“…7 in Ref. [13] implies, that using the Hubbard parameter one can reproduce virtually any value of the exchange parameter J. Beyond the chain model [4], using the typical average value U = 2.7 eV for the chromium oxide compounds, the coupling was estimated at J = 2.1 meV.…”

Section: Tablementioning

confidence: 99%

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DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

2015

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A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 − C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two dierent (ferro-and antiferromagnetic) spin congurations. The value J = 3.1 meV found for the hybrid B3LYP functional improves signicantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81µB of magnetic moment at the chromium centre in good agreement with experiment.

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Section: Tablesupporting

confidence: 52%

Section: Dft Approachmentioning

confidence: 99%

Section: Tablementioning

confidence: 99%

Section: Tablementioning

confidence: 99%

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DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

2015

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“…Previously we checked that [19] the approach is reliable despite it is computationally less demanding than the codes with the full potential implemented. Instead of using various linear or zig-zag models [41,42], we have accounted for a real geometrical structure of the molecule (like that used in [43]) and have evaluated the total energies for all the non-equivalent congurations with spin up and down.…”

Section: Dft Results For Crmentioning

confidence: 99%

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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Magnetic Anisotropy of Cr₇Ni Spin Clusters on Surfaces

Corradini

Ghirri

Garlatti

et al. 2012

Adv Funct Materials

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The problem of the experimental and theoretical determination of magnetic anisotropy in isolated molecular spin clusters is addressed here. To this end, the case of molecular Cr 7 Ni rings sublimated in ultrahigh vacuum conditions and assembled in an ordered fashion on Au(111) surface is addressed and investigated using X-ray magnetic dichroism (XMCD) and theoretical calculations. Fixing the experimental conditions at a temperature T = 8 K and a magnetic fi eld of 5 T, the angular-dependence of the dichroic signal reveals an easy-axis anisotropy for the Ni magnetization along the direction perpendicular to the ring while the magnetization of the whole Cr 7 Ni molecule is preferentially aligned within the ring plane

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Ab initiostudy on a chain model of theCr8molecular magnet

Cited by 27 publications

References 34 publications

DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

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

Magnetic Anisotropy of Cr₇Ni Spin Clusters on Surfaces

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Ab initiostudy on a chain model of theCr8molecular magnet

Cited by 27 publications

References 34 publications

DFT Estimation of Exchange Coupling Constant of Cr8Molecular Ring using the Hybrid Functional B3LYP

DFT Estimation of Exchange Coupling Constant of Cr8Molecular Ring using the Hybrid Functional B3LYP

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

Magnetic Anisotropy of Cr7Ni Spin Clusters on Surfaces

Contact Info

Product

Resources

About

DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

Magnetic Anisotropy of Cr₇Ni Spin Clusters on Surfaces