Role of the chemical ordering on the magnetic properties of Fe–Ni cluster alloys
| Autor: | R. A. Guirado-López, Daniel Spanjaard, Marie-Catherine Desjonquères |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Materials science
Condensed matter physics Magnetic moment Alloy chemistry.chemical_element engineering.material Atomic and Molecular Physics and Optics Condensed Matter::Materials Science Magnetization Nickel Magnetic core chemistry Ab initio quantum chemistry methods engineering Cluster (physics) Stoichiometry |
| Zdroj: | The European Physical Journal D. 36:67-78 |
| ISSN: | 1434-6079 1434-6060 |
| DOI: | 10.1140/epjd/e2005-00182-9 |
| Popis: | The spin and orbital moments of fcc Fe-Ni cluster alloys are determined within the framework of a d-band Hamiltonian including the spin-orbit coupling non perturbatively. Different sizes (up to 321 atoms), compositions, and chemical configurations (random alloys as well as core-shell arrays of iron and nickel atoms) are considered in order to reveal the crucial role played by local order and stoichiometry on the magnetic moments of the clusters. Interestingly, we have found considerably reduced average magnetizations for Fe-Ni clusters with Fe cores compared to that of the bulk alloy with the same composition. Indeed, in these configurations not only antiparallel arrangements between the local moments of some Fe atoms within the iron core are found, but also the total magnetization of the surface Ni atoms is significantly quenched. On the opposite, the disordered and Ni-core cluster alloys are characterized by high magnetizations resulting from saturated-like contributions from both Ni and Fe atoms, in agreement with recent ab-initio calculations. In general, the local orbital magnetic moments are strongly enhanced with respect to their bulk values. Finally, the variation of the orbital-to-spin moment ratio with the chemical order is discussed. |
| Databáze: | OpenAIRE |
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