Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system
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=S0103-97332006000600080 |
Resumo: | We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We investigate the electronic structure of A2FeMoO6 by means calculations of density of states for both spin orientations, based on the Density Functional Theory and the Linearized Augmented Plane Waves method. For the exchange correlation potential we chose the Generalized Gradient Approximation since this potential consider the difference between the electronic densities for the two distinct spin orientations from the beginning. The density of states is calculated by the histogram method and the position of the Fermi level is found by integrating over the density of states for both spin orientations. With the calculated densities of states, the half metallic properties of these compounds can be observed with the position of the Fermi level. Our results are in agreement of the Sarma's methodology, who considers a new mechanism for the magnetic interactions responsible for the magnetism on the A2FeMoO6 family. We also calculate the cell dimensions that minimize the total energy for each configuration using the Murnaghan equation state. |
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Brazilian Journal of Physics |
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Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic systemElectronic structureHalf metallicComplex PerovskiteWe report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We investigate the electronic structure of A2FeMoO6 by means calculations of density of states for both spin orientations, based on the Density Functional Theory and the Linearized Augmented Plane Waves method. For the exchange correlation potential we chose the Generalized Gradient Approximation since this potential consider the difference between the electronic densities for the two distinct spin orientations from the beginning. The density of states is calculated by the histogram method and the position of the Fermi level is found by integrating over the density of states for both spin orientations. With the calculated densities of states, the half metallic properties of these compounds can be observed with the position of the Fermi level. Our results are in agreement of the Sarma's methodology, who considers a new mechanism for the magnetic interactions responsible for the magnetism on the A2FeMoO6 family. We also calculate the cell dimensions that minimize the total energy for each configuration using the Murnaghan equation state.Sociedade Brasileira de Física2006-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000600080Brazilian Journal of Physics v.36 n.3b 2006reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332006000600080info:eu-repo/semantics/openAccessBonilla,C. M.Téllez,D. A. LandínezRodríguez Martínez,J. ArbeyRoa-Rojas,J.eng2006-12-04T00:00:00Zoai:scielo:S0103-97332006000600080Revistahttp://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:2006-12-04T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
title |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
spellingShingle |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system Bonilla,C. M. Electronic structure Half metallic Complex Perovskite |
title_short |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
title_full |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
title_fullStr |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
title_full_unstemmed |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
title_sort |
Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system |
author |
Bonilla,C. M. |
author_facet |
Bonilla,C. M. Téllez,D. A. Landínez Rodríguez Martínez,J. Arbey Roa-Rojas,J. |
author_role |
author |
author2 |
Téllez,D. A. Landínez Rodríguez Martínez,J. Arbey Roa-Rojas,J. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Bonilla,C. M. Téllez,D. A. Landínez Rodríguez Martínez,J. Arbey Roa-Rojas,J. |
dc.subject.por.fl_str_mv |
Electronic structure Half metallic Complex Perovskite |
topic |
Electronic structure Half metallic Complex Perovskite |
description |
We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We investigate the electronic structure of A2FeMoO6 by means calculations of density of states for both spin orientations, based on the Density Functional Theory and the Linearized Augmented Plane Waves method. For the exchange correlation potential we chose the Generalized Gradient Approximation since this potential consider the difference between the electronic densities for the two distinct spin orientations from the beginning. The density of states is calculated by the histogram method and the position of the Fermi level is found by integrating over the density of states for both spin orientations. With the calculated densities of states, the half metallic properties of these compounds can be observed with the position of the Fermi level. Our results are in agreement of the Sarma's methodology, who considers a new mechanism for the magnetic interactions responsible for the magnetism on the A2FeMoO6 family. We also calculate the cell dimensions that minimize the total energy for each configuration using the Murnaghan equation state. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-09-01 |
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=S0103-97332006000600080 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000600080 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332006000600080 |
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.3b 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_ |
1754734863407120384 |