Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds

Autores
Gil Rebaza, Arles Víctor; Desimoni, Judith; Peltzer y Blanca, Eitel Leopoldo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structural properties of the XFe 3N (X=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) cubic ternary iron based nitrides as well as the preferential occupation site of X in the structure were studied using Full Potential Linearized Augmented Plane Wave method, within the Density Functional Theory formalism, Wien2k code, the exchange-correlation potential described with the Perdew-Burke-Ernzerhof expression, based in the Local Spin Density Approximation and Generalized Gradient Approximation. According the calculations, the Sc, Co, Ni, Cu and Zn, atoms preferred the corner sites of the cubes, while Ti, V, Cr and Mn occupy the centre of the faces of the equilibrium structures. The equilibrium structure lattice parameters have an oscillatory behaviour with the atomic number of X, with decreasing amplitude as the atomic number of X increases. This trend do not correlated with the atomic radii of X.
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Desimoni, Judith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; Argentina
Materia
AB-INITIO CALCULATIONS
STRUCTURAL PROPERTIES
TERNARY IRON BASED NITRIDES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/198226
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/198226
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compoundsGil Rebaza, Arles VíctorDesimoni, JudithPeltzer y Blanca, Eitel LeopoldoAB-INITIO CALCULATIONSSTRUCTURAL PROPERTIESTERNARY IRON BASED NITRIDEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The structural properties of the XFe 3N (X=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) cubic ternary iron based nitrides as well as the preferential occupation site of X in the structure were studied using Full Potential Linearized Augmented Plane Wave method, within the Density Functional Theory formalism, Wien2k code, the exchange-correlation potential described with the Perdew-Burke-Ernzerhof expression, based in the Local Spin Density Approximation and Generalized Gradient Approximation. According the calculations, the Sc, Co, Ni, Cu and Zn, atoms preferred the corner sites of the cubes, while Ti, V, Cr and Mn occupy the centre of the faces of the equilibrium structures. The equilibrium structure lattice parameters have an oscillatory behaviour with the atomic number of X, with decreasing amplitude as the atomic number of X increases. This trend do not correlated with the atomic radii of X.Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Desimoni, Judith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; ArgentinaElsevier Science2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/198226Gil Rebaza, Arles Víctor; Desimoni, Judith; Peltzer y Blanca, Eitel Leopoldo; Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3240-32430921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0921452611012695info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.076info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:01:49Zoai:ri.conicet.gov.ar:11336/198226instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:01:50.117CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
title Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
spellingShingle Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
Gil Rebaza, Arles Víctor
AB-INITIO CALCULATIONS
STRUCTURAL PROPERTIES
TERNARY IRON BASED NITRIDES
title_short Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
title_full Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
title_fullStr Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
title_full_unstemmed Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
title_sort Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
dc.creator.none.fl_str_mv Gil Rebaza, Arles Víctor
Desimoni, Judith
Peltzer y Blanca, Eitel Leopoldo
author Gil Rebaza, Arles Víctor
author_facet Gil Rebaza, Arles Víctor
Desimoni, Judith
Peltzer y Blanca, Eitel Leopoldo
author_role author
author2 Desimoni, Judith
Peltzer y Blanca, Eitel Leopoldo
author2_role author
author
dc.subject.none.fl_str_mv AB-INITIO CALCULATIONS
STRUCTURAL PROPERTIES
TERNARY IRON BASED NITRIDES
topic AB-INITIO CALCULATIONS
STRUCTURAL PROPERTIES
TERNARY IRON BASED NITRIDES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The structural properties of the XFe 3N (X=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) cubic ternary iron based nitrides as well as the preferential occupation site of X in the structure were studied using Full Potential Linearized Augmented Plane Wave method, within the Density Functional Theory formalism, Wien2k code, the exchange-correlation potential described with the Perdew-Burke-Ernzerhof expression, based in the Local Spin Density Approximation and Generalized Gradient Approximation. According the calculations, the Sc, Co, Ni, Cu and Zn, atoms preferred the corner sites of the cubes, while Ti, V, Cr and Mn occupy the centre of the faces of the equilibrium structures. The equilibrium structure lattice parameters have an oscillatory behaviour with the atomic number of X, with decreasing amplitude as the atomic number of X increases. This trend do not correlated with the atomic radii of X.
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Desimoni, Judith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería. Departamento de Electrotecnia. Grupo de Estudio de Materiales y Dispositivos Electrónicos; Argentina
description The structural properties of the XFe 3N (X=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) cubic ternary iron based nitrides as well as the preferential occupation site of X in the structure were studied using Full Potential Linearized Augmented Plane Wave method, within the Density Functional Theory formalism, Wien2k code, the exchange-correlation potential described with the Perdew-Burke-Ernzerhof expression, based in the Local Spin Density Approximation and Generalized Gradient Approximation. According the calculations, the Sc, Co, Ni, Cu and Zn, atoms preferred the corner sites of the cubes, while Ti, V, Cr and Mn occupy the centre of the faces of the equilibrium structures. The equilibrium structure lattice parameters have an oscillatory behaviour with the atomic number of X, with decreasing amplitude as the atomic number of X increases. This trend do not correlated with the atomic radii of X.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/198226
Gil Rebaza, Arles Víctor; Desimoni, Judith; Peltzer y Blanca, Eitel Leopoldo; Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3240-3243
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/198226
identifier_str_mv Gil Rebaza, Arles Víctor; Desimoni, Judith; Peltzer y Blanca, Eitel Leopoldo; Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3240-3243
0921-4526
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0921452611012695
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.076
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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