Produção Nacional
Site preference energies for 3 d impurities in ZrFe 2
2000; American Physical Society; Volume: 61; Issue: 19 Linguagem: Inglês
10.1103/physrevb.61.12566
ISSN1095-3795
AutoresSérgio B. Legoas, S. Frota-Pessôa,
Tópico(s)Inorganic Chemistry and Materials
ResumoFor calculating the preferred site of isolated impurities in complex intermetallic compounds, we suggest an alternative approach that assumes that the displaced atom lands on an existing vacancy, and compare total energies for different site configurations. To obtain the electronic structure and total energies in the presence of the impurities and vacancies, we use the linear muffin-tin method and perform self-consistent, first-principles calculations within the local spin density functional approximation, directly in real space. Here, as an example, we calculate the site preference and corresponding local moments for $3d$ impurities in the Laves phase compound ${\mathrm{ZrFe}}_{2}.$ Our results are compared to experiment.
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