Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations

Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compto...

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Autores principales: Aguiar, J.C., Di Rocco, H.O., Mitnik, D.
Formato: JOUR
Materias:
A. Electronic materials
C. Ab initio calculations
D. Electronic structure
Ab initio calculations
Compton profiles
Electron momentum
Electronic materials
Experimental analysis
Generalized gradient approximations
Theoretical calculations
Valence electron
Electronic structure
Compton scattering
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223697_v74_n10_p1341_Aguiar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00223697_v74_n10_p1341_Aguiar
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spelling todo:paper_00223697_v74_n10_p1341_Aguiar2023-10-03T14:32:18Z Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations Aguiar, J.C. Di Rocco, H.O. Mitnik, D. A. Electronic materials C. Ab initio calculations D. Electronic structure Ab initio calculations Compton profiles Electron momentum Electronic materials Experimental analysis Generalized gradient approximations Theoretical calculations Valence electron Electronic structure Compton scattering Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compton profiles for the different core and valence electron shells are presented in tabulated electron momentum transfer values from q=0 to 9 a.u. Derivatives of the Compton profiles were also calculated to identify the Fermi momenta. Comparison of our results to previous experimental and theoretical calculations shows acceptable agreement in most cases. Our findings indicate that the Compton profiles for Be, Al and Ti are reasonably well described within the generalized gradient approximation. © 2013 Elsevier Ltd. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00223697_v74_n10_p1341_Aguiar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic A. Electronic materials
C. Ab initio calculations
D. Electronic structure
Ab initio calculations
Compton profiles
Electron momentum
Electronic materials
Experimental analysis
Generalized gradient approximations
Theoretical calculations
Valence electron
Electronic structure
Compton scattering
spellingShingle A. Electronic materials
C. Ab initio calculations
D. Electronic structure
Ab initio calculations
Compton profiles
Electron momentum
Electronic materials
Experimental analysis
Generalized gradient approximations
Theoretical calculations
Valence electron
Electronic structure
Compton scattering
Aguiar, J.C.
Di Rocco, H.O.
Mitnik, D.
Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
topic_facet A. Electronic materials
C. Ab initio calculations
D. Electronic structure
Ab initio calculations
Compton profiles
Electron momentum
Electronic materials
Experimental analysis
Generalized gradient approximations
Theoretical calculations
Valence electron
Electronic structure
Compton scattering
description Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient approximation based on norm-conserving pseudo-potential calculations. Compton profiles for the different core and valence electron shells are presented in tabulated electron momentum transfer values from q=0 to 9 a.u. Derivatives of the Compton profiles were also calculated to identify the Fermi momenta. Comparison of our results to previous experimental and theoretical calculations shows acceptable agreement in most cases. Our findings indicate that the Compton profiles for Be, Al and Ti are reasonably well described within the generalized gradient approximation. © 2013 Elsevier Ltd.
format JOUR
author Aguiar, J.C.
Di Rocco, H.O.
Mitnik, D.
author_facet Aguiar, J.C.
Di Rocco, H.O.
Mitnik, D.
author_sort Aguiar, J.C.
title Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_short Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_full Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_fullStr Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_full_unstemmed Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
title_sort experimental compton profiles of be, al and ti and comparisons to generalized gradient approximation calculations
url http://hdl.handle.net/20.500.12110/paper_00223697_v74_n10_p1341_Aguiar
work_keys_str_mv AT aguiarjc experimentalcomptonprofilesofbealandtiandcomparisonstogeneralizedgradientapproximationcalculations
AT diroccoho experimentalcomptonprofilesofbealandtiandcomparisonstogeneralizedgradientapproximationcalculations
AT mitnikd experimentalcomptonprofilesofbealandtiandcomparisonstogeneralizedgradientapproximationcalculations
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