A first-principles study of Cr impurities in iron
Autor(a) principal: | |
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Data de Publicação: | 2006 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Physics |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000700025 |
Resumo: | The first-principles molecular cluster discrete variational method (DV) is used to investigate the electronic structure and local magnetic properties of Cr impurities in bcc iron and Fe/Cr interfaces. The spin polarized case is considered within the framework of the local-spin-density approximation of the density function theory. The effect on the local moment and hyperfine magnetic field (Fermi contact term) of adding Cr atoms in the vicinity of Fe atoms is investigated. For a Cr impurity in bcc iron the calculated magnetic moment and hyperfine field is -0.62 µB and -300 kG, respectively. For pure chromium we obtained -0.49 µB and -67 kG. The Fe moment is sensitive to the separation between Cr atoms in the first shell of neighbors. |
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Brazilian Journal of Physics |
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A first-principles study of Cr impurities in ironIron-chromium alloysHyperfine fieldMagnetic propertiesElectronic structureTransition metalsThe first-principles molecular cluster discrete variational method (DV) is used to investigate the electronic structure and local magnetic properties of Cr impurities in bcc iron and Fe/Cr interfaces. The spin polarized case is considered within the framework of the local-spin-density approximation of the density function theory. The effect on the local moment and hyperfine magnetic field (Fermi contact term) of adding Cr atoms in the vicinity of Fe atoms is investigated. For a Cr impurity in bcc iron the calculated magnetic moment and hyperfine field is -0.62 µB and -300 kG, respectively. For pure chromium we obtained -0.49 µB and -67 kG. The Fe moment is sensitive to the separation between Cr atoms in the first shell of neighbors.Sociedade Brasileira de Física2006-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000700025Brazilian Journal of Physics v.36 n.4a 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332006000700025info:eu-repo/semantics/openAccessPaduani,C.Krause,J. C.eng2007-06-21T00:00:00Zoai:scielo:S0103-97332006000700025Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2007-06-21T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
A first-principles study of Cr impurities in iron |
title |
A first-principles study of Cr impurities in iron |
spellingShingle |
A first-principles study of Cr impurities in iron Paduani,C. Iron-chromium alloys Hyperfine field Magnetic properties Electronic structure Transition metals |
title_short |
A first-principles study of Cr impurities in iron |
title_full |
A first-principles study of Cr impurities in iron |
title_fullStr |
A first-principles study of Cr impurities in iron |
title_full_unstemmed |
A first-principles study of Cr impurities in iron |
title_sort |
A first-principles study of Cr impurities in iron |
author |
Paduani,C. |
author_facet |
Paduani,C. Krause,J. C. |
author_role |
author |
author2 |
Krause,J. C. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Paduani,C. Krause,J. C. |
dc.subject.por.fl_str_mv |
Iron-chromium alloys Hyperfine field Magnetic properties Electronic structure Transition metals |
topic |
Iron-chromium alloys Hyperfine field Magnetic properties Electronic structure Transition metals |
description |
The first-principles molecular cluster discrete variational method (DV) is used to investigate the electronic structure and local magnetic properties of Cr impurities in bcc iron and Fe/Cr interfaces. The spin polarized case is considered within the framework of the local-spin-density approximation of the density function theory. The effect on the local moment and hyperfine magnetic field (Fermi contact term) of adding Cr atoms in the vicinity of Fe atoms is investigated. For a Cr impurity in bcc iron the calculated magnetic moment and hyperfine field is -0.62 µB and -300 kG, respectively. For pure chromium we obtained -0.49 µB and -67 kG. The Fe moment is sensitive to the separation between Cr atoms in the first shell of neighbors. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-12-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000700025 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000700025 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332006000700025 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.36 n.4a 2006 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734863439626240 |