High-temperature series expansion of the magnetic susceptibility of extended magnetic systems in a complete computer implementation

Eifert, Thomas; Hüning, Felix; Lueken, Heiko; Schmidt, Peter J.; Thiele, G.

doi:10.1016/s0009-2614(02)01300-3

Cited by 6 publications

(3 citation statements)

References 5 publications

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“…[24,28] For some common three-dimensional frameworks such as simple cubic and body-centred cubic frameworks, the c n coefficients are known to the fourteenth order, [24,29] whereas, to the best of our knowledge, they have been determined up to the ninth order for the diamond framework by Domb and Wood. [30] Similar to the Curie-Weiss law, HTSE expansion [Eq.…”

Section: Resultsmentioning

confidence: 97%

“…[26] A better modelling of c spin in Equation (1) can be obtained by using the high-temperature series expansion (HTSE) technique. [24,27,28] Within this formalism, c spin for the Heisenberg (anti)ferromagnet with the Hamiltonian from Equation (3) is given by the following expansion [Eq. (9)]: [24] …”

Section: Resultsmentioning

confidence: 99%

“…Such a procedure has already been suggested in the literature [27] and is also used in computer software designed for fitting measured magnetic-susceptibility data according to HTSE approach. [28] Moreover, the HTSE expansions and their PadØ approximants are actually used for estimations of phase-transition temperatures T C or T N in theoretical models of (anti)ferromagnets. [24,29,31] The [L,M] PadØ approximant of the power series of N degree is the ratio between the two polynomials P L (K)/Q M (K), for which L and M are degrees of polynomials P(K) and Q(K), respectively; with L + M N. [24,27] Among the various tested PadØ approximants of expansion [Eq.…”

Section: Resultsmentioning

confidence: 99%

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High‐Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo‐Diamond Frameworks Built up from Hexanuclear Tantalum Clusters

Perić

Cordier

Cuny

et al. 2011

Chemistry A European J

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Magnetic interactions in solid-state tantalum cluster compounds have been evidenced by using magnetic susceptibility measurements and corroborated by broken-symmetry DFT calculations. The three selected compounds are based on [Ta(6)X(12)(H(2)O)(6)](3+) (X=Cl or/and Br) units with edge-bridged Ta(6) octahedral clusters. Although two of them crystallise in the tetragonal space group I4(1)/a, all compounds exhibit a similar arrangement of paramagnetic clusters related to the diamond structural framework (Fd ̅3m space group). Magnetic parameters were fitted by using the [5,4] Padé approximant of high-temperature series expansion of susceptibility for the Heisenberg model (S=1/2) in the diamond framework, assuming only nearest-neighbouring interactions. Such a model appropriately describes magnetic-susceptibility measurements at temperatures T>0.7|J|/k. The magnetic interaction parameter J between two [Ta(6)Cl(12)(H(2)O)(6)](3+) clusters is estimated to be -64.28(7) cm(-1) ; it has been enhanced by replacing several chlorine inner ligands with bromine ones (J=-123(3) cm(-1) for two [Ta(6)Br(7.7(1))Cl(4.3(1))(H(2)O)(6)](3+) clusters) and is strongest between two bromine [Ta(6)Br(12)(H(2)O)(6)](3+) clusters with a value of -155(1) cm(-1) . Broken-symmetry DFT calculations within spin-dimer analysis confirmed this trend. Those interactions can be explained on the basis of the overlap between singly occupied a(2u) orbitals localised on neighbouring clusters.

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Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

High‐Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo‐Diamond Frameworks Built up from Hexanuclear Tantalum Clusters

Perić

Cordier

Cuny

et al. 2011

Chemistry A European J

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Superconducting Quantum Interference Device Magnetometry

Lueken

2012

Methods in Physical Chemistry

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Praktische Anleitung zur Messung und Interpretation magnetischer Eigenschaften

Lueken¹

2006

Angewandte Chemie

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Hier werden Verfahrensweisen empfohlen, um vor Irrtümern sowohl bei der Messung als auch bei der Interpretation magnetischer Daten zu schützen. Die Magnetfeldstärke ist bei der Messung magnetischer Suszeptibilitäten sorgfältig zu wählen, um die Aufnahme unverfälschter Daten zu garantieren. Mit Beispielen wird belegt, wie durch zu starke Felder magnetische Sättigung verursacht wird und schwache ferro‐/antiferromagnetische Spin‐Spin‐Kopplungen unterdrückt werden. Fehlinterpretationen sind die Folge, es sei denn, man verwendet Suszeptibilitätsbeziehungen, die die Feldstärkeabhängigkeit von χm explizit berücksichtigen. Des Weiteren werden Empfehlungen zur Darstellung experimenteller und theoretischer Daten gegeben. Die begrenzte Anwendbarkeit der am meisten überstrapazierten Beziehung im Falle von Paramagnetismus, des Curie‐Weiss‐Gesetzes χm=C/(T−θ), wird verdeutlicht (magnetisch kondensierte Systeme, reiner Spin‐Magnetismus). Während bei bestimmten 3d‐ und 4f‐Systemen einfache Suszeptibilitätsformeln anwendbar sind, verlangt die komplexe Situation für die übrigen d‐ and f‐Zentren – unter Einbeziehung der Actinoide – Computerprogramme, die gleichzeitig interelektronische Abstoßung, Ligandenfeld‐Potential, Spin‐Bahn‐Kopplung, interatomare Austauschwechselwirkung und äußeres Magnetfeld berücksichtigen.

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High-temperature series expansion of the magnetic susceptibility of extended magnetic systems in a complete computer implementation

Cited by 6 publications

References 5 publications

High‐Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo‐Diamond Frameworks Built up from Hexanuclear Tantalum Clusters

High‐Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo‐Diamond Frameworks Built up from Hexanuclear Tantalum Clusters

Superconducting Quantum Interference Device Magnetometry

Praktische Anleitung zur Messung und Interpretation magnetischer Eigenschaften

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