Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides

Autores
Gil Rebaza, Arles Victor; Desimoni, Judith; Kurian, Sajith; Bhattacharyya, Sayan; Gajbhiye,Namdeo S.; Peltzer y Blanca, Eitel Leopoldo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The dependence with Ga content (x) of structural, magnetic, and hyperfine properties of GaxFe4–xN compounds has been studied using the full-potential linearized augmented planewave method based on density functional theory. A nonlinear increase of the lattice parameter with x was observed, ascribed to the different metallic radii of Fe and Ga atoms and a magneto-volumetric effect. The magnetic moment per formula unit (Mfu) decreases linearly with x, where the Mfu of GaFe3N is almost half for the corresponding value of γ′-Fe4N, mainly due to the decreasing of magnetic moment of the FeII (3c Wyckoff position) atoms with the number of Ga next nearest neighbors (nnn). The hyperfine parameters of the FeI (1a Wyckoff position) do not change with x, whereas the hyperfine field (Bhf), isomer shift (δ), and quadrupole shift (ε) of the FeII atoms depend linearly with nnn Ga atoms. Furthermore, by use of fixed spin moment calculation to obtain the curve Mfu vs total energy, it was possible to determine that the ground state of GaFe3N belongs to a ferrimagnetic configuration with a lattice parameter similar to the experimental value.
Fil: Gil Rebaza, Arles Victor. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Desimoni, Judith. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Kurian, Sajith. Indian Institute of Technology; India
Fil: Bhattacharyya, Sayan. Indian Institute of Science Education and Research; India
Fil: Gajbhiye,Namdeo S.. Indian Institute of Technology; India. Indian Institute of Science Education and Research; India
Fil: Peltzer y Blanca, Eitel Leopoldo. Universidad Nacional de la Plata. Facultad de Ingenieria. Departamento de Electrotecnia. Grupo de Est.s/materiales y Disposit.electronicos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Ab-Initio Calculations
Moessbauer Spectroscopy
Magnetic Materials
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:11336/13789
Acceder
id CONICETDig_4eeb7875e8188698446ce7f603a2d5da
oai_identifier_str oai:ri.conicet.gov.ar:11336/13789
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitridesGil Rebaza, Arles VictorDesimoni, JudithKurian, SajithBhattacharyya, SayanGajbhiye,Namdeo S.Peltzer y Blanca, Eitel LeopoldoAb-Initio CalculationsMoessbauer SpectroscopyMagnetic MaterialsNitrideshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The dependence with Ga content (x) of structural, magnetic, and hyperfine properties of GaxFe4–xN compounds has been studied using the full-potential linearized augmented planewave method based on density functional theory. A nonlinear increase of the lattice parameter with x was observed, ascribed to the different metallic radii of Fe and Ga atoms and a magneto-volumetric effect. The magnetic moment per formula unit (Mfu) decreases linearly with x, where the Mfu of GaFe3N is almost half for the corresponding value of γ′-Fe4N, mainly due to the decreasing of magnetic moment of the FeII (3c Wyckoff position) atoms with the number of Ga next nearest neighbors (nnn). The hyperfine parameters of the FeI (1a Wyckoff position) do not change with x, whereas the hyperfine field (Bhf), isomer shift (δ), and quadrupole shift (ε) of the FeII atoms depend linearly with nnn Ga atoms. Furthermore, by use of fixed spin moment calculation to obtain the curve Mfu vs total energy, it was possible to determine that the ground state of GaFe3N belongs to a ferrimagnetic configuration with a lattice parameter similar to the experimental value.Fil: Gil Rebaza, Arles Victor. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Desimoni, Judith. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Kurian, Sajith. Indian Institute of Technology; IndiaFil: Bhattacharyya, Sayan. Indian Institute of Science Education and Research; IndiaFil: Gajbhiye,Namdeo S.. Indian Institute of Technology; India. Indian Institute of Science Education and Research; IndiaFil: Peltzer y Blanca, Eitel Leopoldo. Universidad Nacional de la Plata. Facultad de Ingenieria. Departamento de Electrotecnia. Grupo de Est.s/materiales y Disposit.electronicos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Chemical Society2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/13789Gil Rebaza, Arles Victor; Desimoni, Judith; Kurian, Sajith; Bhattacharyya, Sayan; Gajbhiye,Namdeo S.; et al.; Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides; American Chemical Society; Journal Of Physical Chemistry C; 115; 46; 5-2013; 23081-230891932-7447enginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp205060hinfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp205060hinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:25:15Zoai:ri.conicet.gov.ar:11336/13789instacron: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:34982025-10-15 15:25:15.78CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
title Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
spellingShingle Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
Gil Rebaza, Arles Victor
Ab-Initio Calculations
Moessbauer Spectroscopy
Magnetic Materials
Nitrides
title_short Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
title_full Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
title_fullStr Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
title_full_unstemmed Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
title_sort Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides
dc.creator.none.fl_str_mv Gil Rebaza, Arles Victor
Desimoni, Judith
Kurian, Sajith
Bhattacharyya, Sayan
Gajbhiye,Namdeo S.
Peltzer y Blanca, Eitel Leopoldo
author Gil Rebaza, Arles Victor
author_facet Gil Rebaza, Arles Victor
Desimoni, Judith
Kurian, Sajith
Bhattacharyya, Sayan
Gajbhiye,Namdeo S.
Peltzer y Blanca, Eitel Leopoldo
author_role author
author2 Desimoni, Judith
Kurian, Sajith
Bhattacharyya, Sayan
Gajbhiye,Namdeo S.
Peltzer y Blanca, Eitel Leopoldo
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ab-Initio Calculations
Moessbauer Spectroscopy
Magnetic Materials
Nitrides
topic Ab-Initio Calculations
Moessbauer Spectroscopy
Magnetic Materials
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 dependence with Ga content (x) of structural, magnetic, and hyperfine properties of GaxFe4–xN compounds has been studied using the full-potential linearized augmented planewave method based on density functional theory. A nonlinear increase of the lattice parameter with x was observed, ascribed to the different metallic radii of Fe and Ga atoms and a magneto-volumetric effect. The magnetic moment per formula unit (Mfu) decreases linearly with x, where the Mfu of GaFe3N is almost half for the corresponding value of γ′-Fe4N, mainly due to the decreasing of magnetic moment of the FeII (3c Wyckoff position) atoms with the number of Ga next nearest neighbors (nnn). The hyperfine parameters of the FeI (1a Wyckoff position) do not change with x, whereas the hyperfine field (Bhf), isomer shift (δ), and quadrupole shift (ε) of the FeII atoms depend linearly with nnn Ga atoms. Furthermore, by use of fixed spin moment calculation to obtain the curve Mfu vs total energy, it was possible to determine that the ground state of GaFe3N belongs to a ferrimagnetic configuration with a lattice parameter similar to the experimental value.
Fil: Gil Rebaza, Arles Victor. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Desimoni, Judith. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Kurian, Sajith. Indian Institute of Technology; India
Fil: Bhattacharyya, Sayan. Indian Institute of Science Education and Research; India
Fil: Gajbhiye,Namdeo S.. Indian Institute of Technology; India. Indian Institute of Science Education and Research; India
Fil: Peltzer y Blanca, Eitel Leopoldo. Universidad Nacional de la Plata. Facultad de Ingenieria. Departamento de Electrotecnia. Grupo de Est.s/materiales y Disposit.electronicos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The dependence with Ga content (x) of structural, magnetic, and hyperfine properties of GaxFe4–xN compounds has been studied using the full-potential linearized augmented planewave method based on density functional theory. A nonlinear increase of the lattice parameter with x was observed, ascribed to the different metallic radii of Fe and Ga atoms and a magneto-volumetric effect. The magnetic moment per formula unit (Mfu) decreases linearly with x, where the Mfu of GaFe3N is almost half for the corresponding value of γ′-Fe4N, mainly due to the decreasing of magnetic moment of the FeII (3c Wyckoff position) atoms with the number of Ga next nearest neighbors (nnn). The hyperfine parameters of the FeI (1a Wyckoff position) do not change with x, whereas the hyperfine field (Bhf), isomer shift (δ), and quadrupole shift (ε) of the FeII atoms depend linearly with nnn Ga atoms. Furthermore, by use of fixed spin moment calculation to obtain the curve Mfu vs total energy, it was possible to determine that the ground state of GaFe3N belongs to a ferrimagnetic configuration with a lattice parameter similar to the experimental value.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
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/11336/13789
Gil Rebaza, Arles Victor; Desimoni, Judith; Kurian, Sajith; Bhattacharyya, Sayan; Gajbhiye,Namdeo S.; et al.; Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides; American Chemical Society; Journal Of Physical Chemistry C; 115; 46; 5-2013; 23081-23089
1932-7447
url http://hdl.handle.net/11336/13789
identifier_str_mv Gil Rebaza, Arles Victor; Desimoni, Judith; Kurian, Sajith; Bhattacharyya, Sayan; Gajbhiye,Namdeo S.; et al.; Ab Initio study of the structural, electronic, magnetic, and hyperfine properties of GaxFe4 xN (0.00 e x e 1.00) nitrides; American Chemical Society; Journal Of Physical Chemistry C; 115; 46; 5-2013; 23081-23089
1932-7447
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp205060h
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp205060h
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1846083397606178816
score 13.22299

Publicaciones similares