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1.
IUCrJ ; 6(Pt 5): 884-894, 2019 Sep 01.
Artigo em Inglês | MEDLINE | ID: mdl-31576221

RESUMO

The present work reports on the charge and spin density modelling of YTiO3 in its ferromagnetic state (T C = 27 K). Accurate polarized neutron diffraction and high-resolution X-ray diffraction (XRD) experiments were carried out on a single crystal at the ORPHÉE reactor (LLB) and SPRING8 synchrotron source. The experimental data are modelled by the spin resolved pseudo-atomic multipolar model (Deutsch et al., 2012 ▸). The refinement strategy is discussed and the result of this electron density modelling is compared with that from XRD measured at 100 K and with density functional theory calculations. The results show that the spin and charge densities around the Ti atom have lobes directed away from the O atoms, confirming the filling of the t 2g orbitals of the Ti atom. The d xy orbital is less populated than d xz and d yz , which is a sign of a partial lift of degeneracy of the t 2g orbitals. This study confirms the orbital ordering at low temperature (20 K), which is already present in the paramagnetic state above the ferromagnetic transition (100 K).

2.
Chemistry ; 24(62): 16576-16581, 2018 Nov 07.
Artigo em Inglês | MEDLINE | ID: mdl-30095193

RESUMO

The anisotropy of the magnetic properties of molecular magnets is a key descriptor in the search for improved magnets. Herein, it is shown how an analytical approach using single-crystal polarized neutron diffraction (PND) provides direct access to atomic magnetic susceptibility tensors. The technique was applied for the first time to two Dy-based single-molecule magnets and showed clear axial atomic susceptibility for both DyIII ions. For the triclinic system, bulk magnetization methods are not symmetry-restricted, and the experimental magnetic easy axes from both PND, angular-resolved magnetometry (ARM), and theoretical approaches all match reasonably well. ARM curves simulated from the molecular susceptibility tensor determined with PND show strong resemblance with the experimental ones. For the monoclinic compound, comparison can only be made with the theoretically calculated magnetic anisotropy, and in this case PND yields an easy-axis direction that matches that predicted by electrostatic methods. Importantly, this technique allows the determination of all elements of the magnetic susceptibility tensor and not just the easy-axis direction, as is available from electrostatic predictions. Furthermore, it has the capacity to provide each of the anisotropic magnetic susceptibility tensors for all independent magnetic ions in a molecule and thus allows studies on polynuclear complexes and compounds of higher crystalline symmetry than triclinic.

3.
J Phys Condens Matter ; 30(29): 295403, 2018 Jul 25.
Artigo em Inglês | MEDLINE | ID: mdl-29869988

RESUMO

The compound [Formula: see text] is magnetoelectric but not multiferroic with an erythrosiderite-related structure. We present a comprehensive investigation of its structural and antiferromagnetic phase transitions by polarization microscopy, pyroelectric measurements, x-ray diffraction and neutron diffraction. At about [Formula: see text] K, the compound changes its symmetry from Cmcm to I2/c, with a doubling of the original c-axis. This transformation is associated with rotations of the [Formula: see text] octahedra and corresponds to an ordering of the [Formula: see text] molecules and of the related [Formula: see text] bonds. A significant ferroelectric polarization can be excluded for this transition by precise pyrocurrent measurements. The antiferromagnetic phase transition occurring at [Formula: see text] results in the magnetic space group [Formula: see text], which perfectly agrees with previous measurements of the linear magnetoelectric effect and magnetization.

4.
Chemistry ; 22(2): 724-35, 2016 Jan 11.
Artigo em Inglês | MEDLINE | ID: mdl-26728231

RESUMO

Polarized neutron diffraction (PND) experiments were carried out at low temperature to characterize with high precision the local magnetic anisotropy in two paramagnetic high-spin cobalt(II) complexes, namely [Co(II) (dmf)6 ](BPh4 )2 (1) and [Co(II) 2 (sym-hmp)2 ](BPh4 )2 (2), in which dmf=N,N-dimethylformamide; sym-hmp=2,6-bis[(2-hydroxyethyl)methylaminomethyl]-4-methylphenolate, and BPh4 (-) =tetraphenylborate. This allowed a unique and direct determination of the local magnetic susceptibility tensor on each individual Co(II) site. In compound 1, this approach reveals the correlation between the single-ion easy magnetization direction and a trigonal elongation axis of the Co(II) coordination octahedron. In exchange-coupled dimer 2, the determination of the individual Co(II) magnetic susceptibility tensors provides a clear outlook of how the local magnetic properties on both Co(II) sites deviate from the single-ion behavior because of antiferromagnetic exchange coupling.

5.
Sci Rep ; 6: 18797, 2016 Jan 05.
Artigo em Inglês | MEDLINE | ID: mdl-26728755

RESUMO

We observed the coexistence of superconductivity and antiferromagnetic order in the single-crystalline ternary pnictide HoPdBi, a plausible topological semimetal. The compound orders antiferromagnetically at TN = 1.9 K and exhibits superconductivity below Tc = 0.7 K, which was confirmed by magnetic, electrical transport and specific heat measurements. The specific heat shows anomalies corresponding to antiferromagnetic ordering transition and crystalline field effect, but not to superconducting transition. Single-crystal neutron diffraction indicates that the antiferromagnetic structure is characterized by the propagation vector. Temperature variation of the electrical resistivity reveals two parallel conducting channels of semiconducting and metallic character. In weak magnetic fields, the magnetoresistance exhibits weak antilocalization effect, while in strong fields and temperatures below 50 K it is large and negative. At temperatures below 7 K Shubnikov-de Haas oscillations with two frequencies appear in the resistivity. These oscillations have non-trivial Berry phase, which is a distinguished feature of Dirac fermions.

6.
Nanoscale ; 7(7): 3002-15, 2015 Feb 21.
Artigo em Inglês | MEDLINE | ID: mdl-25600147

RESUMO

The intimate relationship between stoichiometry and physicochemical properties in transition-metal oxides makes them appealing as tunable materials. These features become exacerbated when dealing with nanostructures. However, due to the complexity of nanoscale materials, establishing a distinct relationship between structure-morphology and functionalities is often complicated. In this regard, in the FexO/Fe3O4 system a largely unexplained broad dispersion of magnetic properties has been observed. Here we show, thanks to a comprehensive multi-technique approach, a clear correlation between the magneto-structural properties in large (45 nm) and small (9 nm) FexO/Fe3O4 core/shell nanoparticles that can explain the spread of magnetic behaviors. The results reveal that while the FexO core in the large nanoparticles is antiferromagnetic and has bulk-like stoichiometry and unit-cell parameters, the FexO core in the small particles is highly non-stoichiometric and strained, displaying no significant antiferromagnetism. These results highlight the importance of ample characterization to fully understand the properties of nanostructured metal oxides.

7.
Acta Crystallogr B ; 65(Pt 6): 664-75, 2009 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-19923694

RESUMO

Synthetic Co(2)SiO(4) crystallizes in the olivine structure (space group Pnma) with two crystallographically non-equivalent Co positions and shows antiferromagnetic ordering below 50 K. We have investigated the temperature variation of the Co(2)SiO(4) magnetic structure by means of non-polarized and polarized neutron diffraction for single crystals. Measurements with non-polarized neutrons were made at 2.5 K (below T(N)), whereas polarized neutron diffraction experiments were carried out at 70 and 150 K (above T(N)) in an external magnetic field of 7 T parallel to the b axis. Additional accurate non-polarized powder diffraction studies were performed in a broad temperature range from 5 to 500 K with small temperature increments. Detailed symmetry analysis of the Co(2)SiO(4) magnetic structure shows that it corresponds to the magnetic (Shubnikov) group Pnma, which allows the antiferromagnetic configuration (G(x), C(y), A(z)) for the 4a site with inversion symmetry 1 (Co1 position) and (0,C(y),0) for the 4c site with mirror symmetry m (Co2 position). The temperature dependence of the Co1 and Co2 magnetic moments obtained from neutron diffraction experiments was fitted in a modified molecular-field model. The polarized neutron study of the magnetization induced by an applied field shows a non-negligible amount of magnetic moment on the oxygen positions, indicating a delocalization of the magnetic moment from Co towards neighbouring O owing to superexchange coupling. The relative strength of the exchange interactions is discussed based on the non-polarized and polarized neutron data.

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