Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Materials research (São Carlos. Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392017000200523 |
Resumo: | The Linearized Augmented Plane Wave method, as implemented in the Wien2k computational code, was used to investigate the effects of the 3d transition metals (TM) Sc, Ti, and V impurities on the hyperfine interaction of iron atoms in α-Fe. The calculation results of this study suggest that the introduction of a TM (TM = Sc, Ti, and V) impurity into α-Fe increases the size of the lattice as well as alters the electronic charge distribution between the atoms in the lattice and at the atomic sphere of the host Fe atoms. The increase of the lattice disturbs the position of the iron atoms and the change on the electronic distribution disturbs the hyperfine interactions at all iron nuclei. The disturbances on the hyperfine magnetic field, isomer shift and electric field gradient at the iron nuclei depend on its relative location to the impurity atom. |
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Materials research (São Carlos. Online) |
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Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Studyelectronic structureferromagneticmagnetic propertiesThe Linearized Augmented Plane Wave method, as implemented in the Wien2k computational code, was used to investigate the effects of the 3d transition metals (TM) Sc, Ti, and V impurities on the hyperfine interaction of iron atoms in α-Fe. The calculation results of this study suggest that the introduction of a TM (TM = Sc, Ti, and V) impurity into α-Fe increases the size of the lattice as well as alters the electronic charge distribution between the atoms in the lattice and at the atomic sphere of the host Fe atoms. The increase of the lattice disturbs the position of the iron atoms and the change on the electronic distribution disturbs the hyperfine interactions at all iron nuclei. The disturbances on the hyperfine magnetic field, isomer shift and electric field gradient at the iron nuclei depend on its relative location to the impurity atom.ABM, ABC, ABPol2017-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392017000200523Materials Research v.20 n.2 2017reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2016-0662info:eu-repo/semantics/openAccessPérez,Carlos Ariel SamudioSantos,Antônio Vanderlei doseng2017-04-18T00:00:00Zoai:scielo:S1516-14392017000200523Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2017-04-18T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.none.fl_str_mv |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
title |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
spellingShingle |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study Pérez,Carlos Ariel Samudio electronic structure ferromagnetic magnetic properties |
title_short |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
title_full |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
title_fullStr |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
title_full_unstemmed |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
title_sort |
Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study |
author |
Pérez,Carlos Ariel Samudio |
author_facet |
Pérez,Carlos Ariel Samudio Santos,Antônio Vanderlei dos |
author_role |
author |
author2 |
Santos,Antônio Vanderlei dos |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Pérez,Carlos Ariel Samudio Santos,Antônio Vanderlei dos |
dc.subject.por.fl_str_mv |
electronic structure ferromagnetic magnetic properties |
topic |
electronic structure ferromagnetic magnetic properties |
description |
The Linearized Augmented Plane Wave method, as implemented in the Wien2k computational code, was used to investigate the effects of the 3d transition metals (TM) Sc, Ti, and V impurities on the hyperfine interaction of iron atoms in α-Fe. The calculation results of this study suggest that the introduction of a TM (TM = Sc, Ti, and V) impurity into α-Fe increases the size of the lattice as well as alters the electronic charge distribution between the atoms in the lattice and at the atomic sphere of the host Fe atoms. The increase of the lattice disturbs the position of the iron atoms and the change on the electronic distribution disturbs the hyperfine interactions at all iron nuclei. The disturbances on the hyperfine magnetic field, isomer shift and electric field gradient at the iron nuclei depend on its relative location to the impurity atom. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-04-01 |
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=S1516-14392017000200523 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392017000200523 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/1980-5373-mr-2016-0662 |
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 |
ABM, ABC, ABPol |
publisher.none.fl_str_mv |
ABM, ABC, ABPol |
dc.source.none.fl_str_mv |
Materials Research v.20 n.2 2017 reponame:Materials research (São Carlos. Online) instname:Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL |
instname_str |
Universidade Federal de São Carlos (UFSCAR) |
instacron_str |
ABM ABC ABPOL |
institution |
ABM ABC ABPOL |
reponame_str |
Materials research (São Carlos. Online) |
collection |
Materials research (São Carlos. Online) |
repository.name.fl_str_mv |
Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR) |
repository.mail.fl_str_mv |
dedz@power.ufscar.br |
_version_ |
1754212670643372032 |