PEREIRA, L.F.CARBONARI, A.W.2020-03-272020-03-27PEREIRA, L.F.; CARBONARI, A.W. Local magnetic interactions in Cadmium-doped Cobalt allotropic phases by first principles calculation. In: JOINT MMM-INTERMAG CONFERENCE, January 14-18, 2019, Washington, DC, USA. <b>Abstract...</b> Melville, NY, USA; Piscataway, NJ, USA: AIP Publishing; IEEE Magnetics, 2019. p. 600-600. Disponível em: http://repositorio.ipen.br/handle/123456789/30974.http://repositorio.ipen.br/handle/123456789/30974Cobalt is one of the most attractive ferromagnetic material at room temperature. While Co is used in industrial processes of catalysis, in fundamental science, the connection between the different crystal structure with magnetic properties of Co has attained the attention. Co can crystallize in four different structures: hexagonal closed-packed (hcp, alpha), face-centered cubic (fcc, beta), primitive cubic (epsilon), and body-centered cubic (bcc). The hcp and fcc phases are stable in bulk and nanostructured samples and the difference in their formation energy is small so that, even under small variations of temperature and/or pressure conditions, hcp and fcc can interexchange easily. Often, the literature reports the co-existence of both structures. In last years, new routes of the synthesis and improvement in previous methods have allowed the production of nanostructured Cobalt samples with Epsilon and bcc crystalline phases, which under usual conditions are metastable. The magnetic properties vary with the structure differences in their electronic structure, e.g. the hcp phase has higher coercivity, whereas the fcc is a soft magnet In the work here reported, first-principles calculations were performed in the four Co structures in order to investigate one sensitive and quite local parameter: the magnetic hyperfine field (mhf). We have used Augmented Planes Waves plus local orbitals (APW+lo) all-electron method based on the density functional theory and implemented in the WIEN2k code to simulate supercells of Co doped with Cd. The resulting mhf at Cd ions is compared with values from perturbed angular correlation spectroscopy measurements using 111Cd as probe nuclei found in the literature for hcp, fcc, and bcc phases. Up to date, experimental results for mhf at 111Cd for epsilon structure are not available. Calculated mhf and magnetic moments agree well with reported experimental values - tab. 1. From the calculated density of states for each structure, it is possible to investigate the differences in the magnetic exchange interaction at an atomic view600-600openAccessResumo de eventos científicos0000-0002-4499-5949https://orcid.org/0000-0002-4499-5949