Magnetism of small Mn clusters

The role of structure on the magnetic properties of Mn clusters is investigated by performing calculations for different growth families, icosahedral, bcc and fee. The spin-polarized electronic properties of these geometries are calculated by solving an spd tight-binding Hubbard-like Hamiltonian in...

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Autores principales: Guevara, J., Llois, A.M., Aguilera-Granja, F., Montejano-Carrizales, J.M.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_03701972_v239_n2_p457_Guevara
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_03701972_v239_n2_p457_Guevara2023-10-03T15:28:35Z Magnetism of small Mn clusters Guevara, J. Llois, A.M. Aguilera-Granja, F. Montejano-Carrizales, J.M. The role of structure on the magnetic properties of Mn clusters is investigated by performing calculations for different growth families, icosahedral, bcc and fee. The spin-polarized electronic properties of these geometries are calculated by solving an spd tight-binding Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization, extra orbitals of s-like character being added to take into account spillover effects present in transition metal clusters. Conclusions about the possible structure of these clusters as a function of size are drawn by comparison with recent experimental results. We find that for small clusters the preferred structure is mainly icosahedral while for larger sizes (N ≥ 30) the bcc structure begins to compete with the icosahedral one. The magnetic coupling within the clusters is non-ferromagnetic. © 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Fil:Guevara, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Llois, A.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_03701972_v239_n2_p457_Guevara
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The role of structure on the magnetic properties of Mn clusters is investigated by performing calculations for different growth families, icosahedral, bcc and fee. The spin-polarized electronic properties of these geometries are calculated by solving an spd tight-binding Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization, extra orbitals of s-like character being added to take into account spillover effects present in transition metal clusters. Conclusions about the possible structure of these clusters as a function of size are drawn by comparison with recent experimental results. We find that for small clusters the preferred structure is mainly icosahedral while for larger sizes (N ≥ 30) the bcc structure begins to compete with the icosahedral one. The magnetic coupling within the clusters is non-ferromagnetic. © 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
format JOUR
author Guevara, J.
Llois, A.M.
Aguilera-Granja, F.
Montejano-Carrizales, J.M.
spellingShingle Guevara, J.
Llois, A.M.
Aguilera-Granja, F.
Montejano-Carrizales, J.M.
Magnetism of small Mn clusters
author_facet Guevara, J.
Llois, A.M.
Aguilera-Granja, F.
Montejano-Carrizales, J.M.
author_sort Guevara, J.
title Magnetism of small Mn clusters
title_short Magnetism of small Mn clusters
title_full Magnetism of small Mn clusters
title_fullStr Magnetism of small Mn clusters
title_full_unstemmed Magnetism of small Mn clusters
title_sort magnetism of small mn clusters
url http://hdl.handle.net/20.500.12110/paper_03701972_v239_n2_p457_Guevara
work_keys_str_mv AT guevaraj magnetismofsmallmnclusters
AT lloisam magnetismofsmallmnclusters
AT aguileragranjaf magnetismofsmallmnclusters
AT montejanocarrizalesjm magnetismofsmallmnclusters
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