Create Alert. Share This Paper. Citations Publications citing this paper. Applications of functionnal diphosphines quinonoid zwietterions to coordination chemistry and surface functionalization Alessio Ghisolfi. Crystal structures of manganese and cobalt dichloride monohydrate and deuteration effects on magnetic behavior. Silvina Pagola , K. Magnetic coupling in enantiomerically pure trinuclear helicate-type complexes formed by hierarchical self-assembly.
Magnetism diagrams for transition metal ions. Konig and S. Request this item to view in the Library's reading rooms using your library card. To learn more about how to request items watch this short online video.
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Cite this Email this Add to favourites Print this page. Nb ions are inside octahedra formed by O red balls and F gray balls ions.
Magnetism of first-row transition metal complexes
As a result the x y orbitals in a dimer in the local coordinate system with axes directed along Nb—O bonds; cf. As a result the total spin and the double exchange turn out to be suppressed in this situation. Here, Ir ions are in the IrO 6 octahedra, which share their faces, see Fig. Here, in contrast to Nb 2 O 2 F 3 , the bonding—antibonding splitting is not large enough to stabilize the state with the lowest total spin.
This is clearly seen in the ferromagnetic GGA calculations, where the ground state corresponds to configuration shown in Fig. Thus, in this case the strong relativistic spin—orbit coupling conspires with the covalency to suppress DE magnetism, in agreement with the results presented in the main text. Corresponding level diagrams are given in Fig. In the calculations of the phase diagram, given in Fig. In these numerical calculations we compared the states shown in Fig. The authors declare no conflict of interest.
We study this mechanism analytically and numerically and show that it explains magnetic properties of not only several 4d-5d materials, including Nb2O2F3 and Ba5AlIr2O11, but can also be operative in 3d transition metal oxides, e.
We also discuss the role of spin-orbit coupling on the competition between covalency and magnetism. The snippet could not be located in the article text. This may be because the snippet appears in a figure legend, contains special characters or spans different sections of the article. Published online Sep 6. PMID: Sergey V. Streltsov a, b, 1 and Daniel I. Khomskii c. Daniel I.
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Khomskii c II. Email: ur. Copyright notice. This article has been cited by other articles in PMC. Significance A mechanism by which orbital degrees of freedom can strongly affect magnetic properties of systems with correlated electrons is proposed. Keywords: double exchange, magnetism, transition metal compounds. Abstract Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their exchange interaction at a later stage.
Open in a separate window. Model Consideration In fact such a model with two orbitals per site and three electrons per dimer can be solved exactly see the details in Supporting Information ; here and below we used the Hubbard model within the Kanamori parameterization rather than a simplified expression for the interaction term given in Eq. Role of the Spin—Orbit Coupling As the effects discussed in this paper are met mainly in 4 d and 5 d compounds although not exclusively, see the discussion about CrO 2 , it is important to address the possible role of spin—orbit coupling SOC , which is strong in these systems.
Suppression of the Double Exchange and Magnetic Moment in Real Materials We now turn to real materials and show that the physics described above strong reduction of magnetic moment and eventual suppression of double exchange, due to formation of orbital-selective covalent bonds between TM indeed works in real materials and allows us to explain the behavior of many 4 d and 5 d systems.
Conclusions In conclusion, we demonstrated in this paper that the standard approach to describe the magnetism in solids with strongly correlated electrons, proceeding from the isolated ions in their ground state, and adding electron hopping between ions perturbatively, may break down in certain situations, especially for 4 d and 5 d systems. Details of the Ab Initio Calculations All ab initio band structure calculations were performed within the GGA 41 and full-potential linearized augmented plane wave method using Wien2k code Footnotes The authors declare no conflict of interest.
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