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dc.contributor.author
Barrera, Gustavo Daniel
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Colognesi, D.
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Mitchell, P. C. H.
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Ramirez Cuesta, A. J.
dc.date.available
2020-05-13T16:15:40Z
dc.date.issued
2005-10
dc.identifier.citation
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
dc.identifier.issn
0301-0104
dc.identifier.uri
http://hdl.handle.net/11336/105040
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Bulk modulus
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Inelastic neutron scattering
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Alkali metal hydride
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Hydrogen storage materials
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DFT calculations
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Free energy calculations
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Thermodynamic properties
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INS spectra
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Abinitio calculations
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LiH
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CsH
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RbH
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KH
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NaH
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-05-05T14:12:42Z
dc.journal.volume
317
dc.journal.number
2-3
dc.journal.pagination
119-129
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
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
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Fil: Colognesi, D.. Istituto dei Sistemi Complessi; Italia
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Fil: Mitchell, P. C. H.. University of Reading; Reino Unido
dc.description.fil
Fil: Ramirez Cuesta, A. J.. University of Reading; Reino Unido. Rutherford Appleton Laboratory; Reino Unido
dc.journal.title
Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0301010405001746
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.chemphys.2005.04.027
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