Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties
We have computed minimum energy magnetic structure configurations of Mn nanoclusters ranging from 10 to 55 atoms in size. Spin-polarized electronic properties are calculated by solving an spd tight-binding Hubbard like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like p...
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todo:paper_03759601_v325_n2_p144_Guevara2023-10-03T15:31:05Z Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties Guevara, J. Llois, A.M. Aguilera-Granja, F. Montejano-Carrizales, J.M. 36.40.Cg 61.46.+w 75.50.-y 75.70.Rf Electronic properties Magnetic nanostructure manganese article chemical structure energy magnetism mathematical analysis molecular dynamics We have computed minimum energy magnetic structure configurations of Mn nanoclusters ranging from 10 to 55 atoms in size. Spin-polarized electronic properties are calculated by solving an spd tight-binding Hubbard like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization. Uniform expansions and contractions are done to follow the dependence of magnetization on interatomic distance. The obtained results allow us to infer that close shell icosahedral structures are competitive with bcc-like ones for N=13, 19, 32, and 42, whereas for other N values the bcc (with and without central atom) are the ones with lowest electronic energy reproducing the general experimental behaviour. © 2004 Elsevier B.V. All rights reserved. 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_03759601_v325_n2_p144_Guevara |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
36.40.Cg 61.46.+w 75.50.-y 75.70.Rf Electronic properties Magnetic nanostructure manganese article chemical structure energy magnetism mathematical analysis molecular dynamics |
| spellingShingle |
36.40.Cg 61.46.+w 75.50.-y 75.70.Rf Electronic properties Magnetic nanostructure manganese article chemical structure energy magnetism mathematical analysis molecular dynamics Guevara, J. Llois, A.M. Aguilera-Granja, F. Montejano-Carrizales, J.M. Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| topic_facet |
36.40.Cg 61.46.+w 75.50.-y 75.70.Rf Electronic properties Magnetic nanostructure manganese article chemical structure energy magnetism mathematical analysis molecular dynamics |
| description |
We have computed minimum energy magnetic structure configurations of Mn nanoclusters ranging from 10 to 55 atoms in size. Spin-polarized electronic properties are calculated by solving an spd tight-binding Hubbard like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization. Uniform expansions and contractions are done to follow the dependence of magnetization on interatomic distance. The obtained results allow us to infer that close shell icosahedral structures are competitive with bcc-like ones for N=13, 19, 32, and 42, whereas for other N values the bcc (with and without central atom) are the ones with lowest electronic energy reproducing the general experimental behaviour. © 2004 Elsevier B.V. All rights reserved. |
| format |
JOUR |
| author |
Guevara, J. Llois, A.M. Aguilera-Granja, F. Montejano-Carrizales, J.M. |
| author_facet |
Guevara, J. Llois, A.M. Aguilera-Granja, F. Montejano-Carrizales, J.M. |
| author_sort |
Guevara, J. |
| title |
Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| title_short |
Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| title_full |
Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| title_fullStr |
Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| title_full_unstemmed |
Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| title_sort |
magnetic trends in mnn nanoclusters effects of uniform relaxations on the magnetic properties |
| url |
http://hdl.handle.net/20.500.12110/paper_03759601_v325_n2_p144_Guevara |
| work_keys_str_mv |
AT guevaraj magnetictrendsinmnnnanoclusterseffectsofuniformrelaxationsonthemagneticproperties AT lloisam magnetictrendsinmnnnanoclusterseffectsofuniformrelaxationsonthemagneticproperties AT aguileragranjaf magnetictrendsinmnnnanoclusterseffectsofuniformrelaxationsonthemagneticproperties AT montejanocarrizalesjm magnetictrendsinmnnnanoclusterseffectsofuniformrelaxationsonthemagneticproperties |
| _version_ |
1782028866589556736 |