Abstract
The geometric and the electronic structures, the magnetic moments, and the magnetocrystalline anisotropy energy of bcc-Fe nanowires with z-axis along the (110) direction are calculated in the framework of ab initio theories. In particular, we report a systematic study of free standing nanowires with geometries and sizes ranging from diatomic to 1 nm wide with 31 atoms per unit cell. We found that for nanowires with less than 14 atoms per unit cell, the ground-state structure is body-centered tetragonal. We also calculated the contributions of the dipolar magnetic energy to the magnetic anisotropy energy and found that in some cases, this contribution overcomes the magnetocrystalline part, determining thereby the easy axis direction. These results emphasize the importance and competition between both contributions in low dimensional systems.
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Acknowledgements
The authors gratefully acknowledge the support from FONDECYT 1100365 (J.M.-L.) and 11110510 (F.M.), Grant ICM P10-061-F by ”Fondo de Innovación para la competitividad-MINCOM (J.M.-L and F.M.), Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia, under project FB0807 (J.M.-L.) and CONACYT (Mexico) through grants 61417 (J.L.M.), J-59853-F (J.L.M.), and J-152153-F (A.H.R). A.H.R. also acknowledges the support from the binational program TAMU-CONACYT and the Marie-Curie Intra-European Fellowship and the support of CONACYT-Mexico for the sabbatical program. The use of computational resources from the CNS, IPICyT is acknowledged.
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Muñoz, F., Romero, A.H., Mejía-López, J. et al. Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles. J Nanopart Res 15, 1524 (2013). https://doi.org/10.1007/s11051-013-1524-6
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DOI: https://doi.org/10.1007/s11051-013-1524-6