On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron...

Autores
Luna, Carla Romina; German, Estefania; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic and structural properties of MgH2 systems containing vacancies and Zr or Nb as dopants were studied using self-consistent calculations. The density of states were computed using the Vienna Ab initio Simulation Package (VASP) and the orbital overlap population weighted DOS with the Amsterdam Density Functional program. The metal–metal and metal–hydrogen bonds in the perfect hydride and this material containing a neutral Mg or H vacancies or a neutral mixed Mg–H vacancy complex were analyzed. The same calculations were also performed in the magnesium hydride with a Nb or a Zr atom as a substitutional impurity and on these systems containing the above mentioned vacancies. Simultaneously, the influence of vacancies in the hydride was studied through the calculation of the positron lifetimes and the positron–electron momentum distributions in the previously referred materials. Secondly, information on the influence of vacancies on the electron momentum density of the MgH2(–Nb,–Zr) systems was additionally obtained through the calculation of the positron–electron momentum distributions. The results obtained indicate that in the pure hydride the presence of vacancies and impurities notable diminishes the force in the atomic bonds. The stability decrease of the bonds was correlated with changes in the positron wave function in the same sites of the structures. Moreover, it was found that these changes in the positron wave function are in good agreement with the decrease of the positron lifetimes.
Fil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: German, Estefania. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Somoza, Alberto Horacio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina
Materia
Mgh2
Vacancy
Positron
Hydrogen
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/7415
Acceder
id CONICETDig_d4f06541dcca5d210c70f96d73760513
oai_identifier_str oai:ri.conicet.gov.ar:11336/7415
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parametersLuna, Carla RominaGerman, EstefaniaMacchi, Carlos EugenioJuan, AlfredoSomoza, Alberto HoracioMgh2VacancyPositronHydrogenhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic and structural properties of MgH2 systems containing vacancies and Zr or Nb as dopants were studied using self-consistent calculations. The density of states were computed using the Vienna Ab initio Simulation Package (VASP) and the orbital overlap population weighted DOS with the Amsterdam Density Functional program. The metal–metal and metal–hydrogen bonds in the perfect hydride and this material containing a neutral Mg or H vacancies or a neutral mixed Mg–H vacancy complex were analyzed. The same calculations were also performed in the magnesium hydride with a Nb or a Zr atom as a substitutional impurity and on these systems containing the above mentioned vacancies. Simultaneously, the influence of vacancies in the hydride was studied through the calculation of the positron lifetimes and the positron–electron momentum distributions in the previously referred materials. Secondly, information on the influence of vacancies on the electron momentum density of the MgH2(–Nb,–Zr) systems was additionally obtained through the calculation of the positron–electron momentum distributions. The results obtained indicate that in the pure hydride the presence of vacancies and impurities notable diminishes the force in the atomic bonds. The stability decrease of the bonds was correlated with changes in the positron wave function in the same sites of the structures. Moreover, it was found that these changes in the positron wave function are in good agreement with the decrease of the positron lifetimes.Fil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: German, Estefania. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Somoza, Alberto Horacio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; ArgentinaElsevier2013-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/7415Luna, Carla Romina; German, Estefania; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters; Elsevier; Journal of Alloys and Compounds; 556; 1-2013; 188-1970925-8388enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S092583881202364Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2012.12.121info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:39Zoai:ri.conicet.gov.ar:11336/7415instacron: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:34982025-09-29 09:36:39.926CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
title On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
spellingShingle On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
Luna, Carla Romina
Mgh2
Vacancy
Positron
Hydrogen
title_short On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
title_full On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
title_fullStr On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
title_full_unstemmed On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
title_sort On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
dc.creator.none.fl_str_mv Luna, Carla Romina
German, Estefania
Macchi, Carlos Eugenio
Juan, Alfredo
Somoza, Alberto Horacio
author Luna, Carla Romina
author_facet Luna, Carla Romina
German, Estefania
Macchi, Carlos Eugenio
Juan, Alfredo
Somoza, Alberto Horacio
author_role author
author2 German, Estefania
Macchi, Carlos Eugenio
Juan, Alfredo
Somoza, Alberto Horacio
author2_role author
author
author
author
dc.subject.none.fl_str_mv Mgh2
Vacancy
Positron
Hydrogen
topic Mgh2
Vacancy
Positron
Hydrogen
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 electronic and structural properties of MgH2 systems containing vacancies and Zr or Nb as dopants were studied using self-consistent calculations. The density of states were computed using the Vienna Ab initio Simulation Package (VASP) and the orbital overlap population weighted DOS with the Amsterdam Density Functional program. The metal–metal and metal–hydrogen bonds in the perfect hydride and this material containing a neutral Mg or H vacancies or a neutral mixed Mg–H vacancy complex were analyzed. The same calculations were also performed in the magnesium hydride with a Nb or a Zr atom as a substitutional impurity and on these systems containing the above mentioned vacancies. Simultaneously, the influence of vacancies in the hydride was studied through the calculation of the positron lifetimes and the positron–electron momentum distributions in the previously referred materials. Secondly, information on the influence of vacancies on the electron momentum density of the MgH2(–Nb,–Zr) systems was additionally obtained through the calculation of the positron–electron momentum distributions. The results obtained indicate that in the pure hydride the presence of vacancies and impurities notable diminishes the force in the atomic bonds. The stability decrease of the bonds was correlated with changes in the positron wave function in the same sites of the structures. Moreover, it was found that these changes in the positron wave function are in good agreement with the decrease of the positron lifetimes.
Fil: Luna, Carla Romina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: German, Estefania. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Somoza, Alberto Horacio. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina
description The electronic and structural properties of MgH2 systems containing vacancies and Zr or Nb as dopants were studied using self-consistent calculations. The density of states were computed using the Vienna Ab initio Simulation Package (VASP) and the orbital overlap population weighted DOS with the Amsterdam Density Functional program. The metal–metal and metal–hydrogen bonds in the perfect hydride and this material containing a neutral Mg or H vacancies or a neutral mixed Mg–H vacancy complex were analyzed. The same calculations were also performed in the magnesium hydride with a Nb or a Zr atom as a substitutional impurity and on these systems containing the above mentioned vacancies. Simultaneously, the influence of vacancies in the hydride was studied through the calculation of the positron lifetimes and the positron–electron momentum distributions in the previously referred materials. Secondly, information on the influence of vacancies on the electron momentum density of the MgH2(–Nb,–Zr) systems was additionally obtained through the calculation of the positron–electron momentum distributions. The results obtained indicate that in the pure hydride the presence of vacancies and impurities notable diminishes the force in the atomic bonds. The stability decrease of the bonds was correlated with changes in the positron wave function in the same sites of the structures. Moreover, it was found that these changes in the positron wave function are in good agreement with the decrease of the positron lifetimes.
publishDate 2013
dc.date.none.fl_str_mv 2013-01
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/11336/7415
Luna, Carla Romina; German, Estefania; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters; Elsevier; Journal of Alloys and Compounds; 556; 1-2013; 188-197
0925-8388
url http://hdl.handle.net/11336/7415
identifier_str_mv Luna, Carla Romina; German, Estefania; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters; Elsevier; Journal of Alloys and Compounds; 556; 1-2013; 188-197
0925-8388
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S092583881202364X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jallcom.2012.12.121
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 13.070432

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