LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

Autores
Barrera, Gustavo Daniel; Colognesi, D.; Mitchell, P. C. H.; Ramirez Cuesta, A. J.
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Rutherford Appleton Laboratory; Reino Unido
Fil: Colognesi, D.. Istituto dei Sistemi Complessi; Italia
Fil: Mitchell, P. C. H.. University of Reading; Reino Unido
Fil: Ramirez Cuesta, A. J.. University of Reading; Reino Unido. Rutherford Appleton Laboratory; Reino Unido
Materia
Bulk modulus
Inelastic neutron scattering
Alkali metal hydride
Hydrogen storage materials
DFT calculations
Free energy calculations
Thermodynamic properties
INS spectra
Abinitio calculations
LiH
CsH
RbH
KH
NaH
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:11336/105040
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/105040
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydridesBarrera, Gustavo DanielColognesi, D.Mitchell, P. C. H.Ramirez Cuesta, A. J.Bulk modulusInelastic neutron scatteringAlkali metal hydrideHydrogen storage materialsDFT calculationsFree energy calculationsThermodynamic propertiesINS spectraAbinitio calculationsLiHCsHRbHKHNaHhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Rutherford Appleton Laboratory; Reino UnidoFil: Colognesi, D.. Istituto dei Sistemi Complessi; ItaliaFil: Mitchell, P. C. H.. University of Reading; Reino UnidoFil: Ramirez Cuesta, A. J.. University of Reading; Reino Unido. Rutherford Appleton Laboratory; Reino UnidoElsevier Science2005-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/105040Barrera, Gustavo Daniel; Colognesi, D.; Mitchell, P. C. H.; Ramirez Cuesta, A. J.; LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides; Elsevier Science; Chemical Physics; 317; 2-3; 10-2005; 119-1290301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0301010405001746info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2005.04.027info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:26:53Zoai:ri.conicet.gov.ar:11336/105040instacron: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 15:26:53.523CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
title LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
spellingShingle LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
Barrera, Gustavo Daniel
Bulk modulus
Inelastic neutron scattering
Alkali metal hydride
Hydrogen storage materials
DFT calculations
Free energy calculations
Thermodynamic properties
INS spectra
Abinitio calculations
LiH
CsH
RbH
KH
NaH
title_short LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
title_full LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
title_fullStr LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
title_full_unstemmed LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
title_sort LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
dc.creator.none.fl_str_mv Barrera, Gustavo Daniel
Colognesi, D.
Mitchell, P. C. H.
Ramirez Cuesta, A. J.
author Barrera, Gustavo Daniel
author_facet Barrera, Gustavo Daniel
Colognesi, D.
Mitchell, P. C. H.
Ramirez Cuesta, A. J.
author_role author
author2 Colognesi, D.
Mitchell, P. C. H.
Ramirez Cuesta, A. J.
author2_role author
author
author
dc.subject.none.fl_str_mv Bulk modulus
Inelastic neutron scattering
Alkali metal hydride
Hydrogen storage materials
DFT calculations
Free energy calculations
Thermodynamic properties
INS spectra
Abinitio calculations
LiH
CsH
RbH
KH
NaH
topic Bulk modulus
Inelastic neutron scattering
Alkali metal hydride
Hydrogen storage materials
DFT calculations
Free energy calculations
Thermodynamic properties
INS spectra
Abinitio calculations
LiH
CsH
RbH
KH
NaH
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Rutherford Appleton Laboratory; Reino Unido
Fil: Colognesi, D.. Istituto dei Sistemi Complessi; Italia
Fil: Mitchell, P. C. H.. University of Reading; Reino Unido
Fil: Ramirez Cuesta, A. J.. University of Reading; Reino Unido. Rutherford Appleton Laboratory; Reino Unido
description In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.
publishDate 2005
dc.date.none.fl_str_mv 2005-10
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/11336/105040
Barrera, Gustavo Daniel; Colognesi, D.; Mitchell, P. C. H.; Ramirez Cuesta, A. J.; LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides; Elsevier Science; Chemical Physics; 317; 2-3; 10-2005; 119-129
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/105040
identifier_str_mv Barrera, Gustavo Daniel; Colognesi, D.; Mitchell, P. C. H.; Ramirez Cuesta, A. J.; LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides; Elsevier Science; Chemical Physics; 317; 2-3; 10-2005; 119-129
0301-0104
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/abs/pii/S0301010405001746
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2005.04.027
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 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 13.22299

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