Theoretical approach to the magnetostructural correlations in the spin-Peierls compound<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuGeO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Ruiz, Eliseo; Cano, Joan; Álvarez, Santiago; Alemany, Pere; Verdaguer, Michel

doi:10.1103/physrevb.61.54

Cited by 17 publications

(13 citation statements)

References 35 publications

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“…The actual angle for which the crossover from antiferro- to ferromagnetic interaction appears varies with the nature and number of substituents at the bridging oxygens. For a trinuclear model of CuGeO 3 , in which each oxo bridge is attached to two Ge atoms, ferromagnetism is predicted at θ < 98°, practically the same angle found for hydroxo-bridged binuclear complexes but for unsubstituted oxo bridges, the crossover appears at θ ≈ 108° .…”

Section: Resultsmentioning

confidence: 57%

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

et al. 2002

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Ag(2)Cu(2)O(3) is the first known silver copper oxide. It was prepared by coprecipitation at room temperature and ambient pressure and shows an increased thermal stability compared with silver oxides. The crystal structure (tetragonal, a = 5.8862(2) A, c = 10.6892(4) A, Z = 4, I4(1)/amd) was refined from neutron and X-ray powder diffraction data, and it is related to that of the mineral paramelaconite (Cu(4)O(3)). In addition to a thorough characterization (chemical and TG analyses, XPS, crystal structure, and electrochemical, magnetic, and transport properties), we have carried out band structure calculations [extended Hückel tight binding (EHTB) and spin polarized density functional (DFT) band calculations] for the title silver copper oxide and for the related paramelaconite structure (Cu(II)-Cu(I) mixed-valence system) with special incidence into the magnetic behavior and coupling constants in these magnetically novel 3-D compounds. This new oxide represents an important precedent in solid state inorganic chemistry but also has potential interest concerning its magnetic, electrochemical, and catalytic properties.

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Section: Resultsmentioning

confidence: 57%

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

et al. 2002

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“…Similar effects were recently illustrated in the spin-Peierls compound CuGeO 3 . 20 Considering the VPO monoclinic phase structure, 18 noticeable differences in the angular parameters characterizing the exchange pathways of D O and D OPO dimers can be found not only between its two structurally inequivalent chains, we note A and B, but also within each chain. Therefore, if one wants to amply consider magnetostructural correlations in VPO, two questions immediately arise: ͑1͒ How are the exchange parameters influenced by small structural differences in D O or D OPO dimers for two chains or within one chain ?…”

Section: Introductionmentioning

confidence: 87%

“…23 By taking the BS state as a raw estimate of the real singlet state, we do not take into account contamination arising from the triplet state. Despite the apparent alogism of such a choice, 24 Ruiz et al, [19][20][21] have shown that the nonspin-projected equation JϭE T ϪE BS leads to a better agreement with the experimental data than the spin projected equation does. Concerning the use of BS methods, one can refer to recent methodological works 21,[23][24][25] for an overview of the current state of the art.…”

Section: Theoretical Modelmentioning

confidence: 99%

Magnetostructural correlations and spin model of(VO)2P2O<

et al. 2001

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We report a theoretical density functional analysis of the exchange interactions in (VO) 2 P 2 O 7 using molecular fragments. The calculations confirm that the magnetic structure must be decribed on the basis of linear dimer chains. The strongest exchange interaction is found through O-P-O bridges. The magnitude of the exchange parameters is governed not only by V-V distance but also by the whole structure along the superexchange pathway. The two chains present in the structure of (VO) 2 P 2 O 7 are magnetically inequivalent. For the monoclinic phase of (VO) 2 P 2 O 7 , important variations in the calculated parameters for dimers with identical bridges are observed within one chain. The magnetic structure of this chain should be described not by two but by three or even four coupling constants.

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“…In case of materials with covalent bonds such as CuGeO 3 , the embedding procedure with formal charges does not lead to meaningful results and alternative embedding schemes should be applied. 25,26 In the results section, we will shortly come back to the influence of the Madelung potential on the properties studied here.…”

Section: Computational Informationmentioning

confidence: 99%

Electronic structure ofCaCu2O3: Spin ladder versus one-dimensional spin chain

et al. 2005

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Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic coupling J and hopping parameters t of CaCu 2 O 3 . It is shown that this copper oxide compound is best described as a quasi-one-dimensional spin chain with weak interchain interactions within and between the Cu 2 O 3 planes. This magnetic structure is not reflected in the hopping parameters, since we find a large interplane hopping. Hence, the use of the simple second-order expression that relates J, t, and the on-site repulsion U ͑J =−4t 2 / U͒ is not justified in all cases.

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Theoretical approach to the magnetostructural correlations in the spin-Peierls compoundCuGeO3

Cited by 17 publications

References 35 publications

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

Magnetostructural correlations and spin model of(VO)2P2O<

Electronic structure ofCaCu2O3: Spin ladder versus one-dimensional spin chain

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