Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations |
Autor: | Aguiar, J.C.; Di Rocco, H.O.; Mitnik, D. |
Filiación: | Autoridad Regulatoria Nuclear, Av. Del Libertador 8250, (C1429BNP) Buenos Aires, Argentina Instituto de Física arroyo Seco, Facultad de Ciencias Exactas, Universidad Nacional Del Centro de la Provincia de Buenos Aires, Pinto 399, 7000 Tandil, Argentina Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Argentina Instituto de Astronomía y Física Del Espacio (IAFE), C.C. 67, Suc. 28, (C1428EGA), Buenos Aires, Argentina
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Palabras clave: | 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 |
Año: | 2013
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Volumen: | 74
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Número: | 10
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Página de inicio: | 1341
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Página de fin: | 1348
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DOI: |
http://dx.doi.org/10.1016/j.jpcs.2013.04.018 |
Título revista: | Journal of Physics and Chemistry of Solids
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Título revista abreviado: | J Phys Chem Solids
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ISSN: | 00223697
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CODEN: | JPCSA
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v74_n10_p1341_Aguiar |
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Citas:
---------- APA ----------
Aguiar, J.C., Di Rocco, H.O. & Mitnik, D.
(2013)
. Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations. Journal of Physics and Chemistry of Solids, 74(10), 1341-1348.
http://dx.doi.org/10.1016/j.jpcs.2013.04.018---------- CHICAGO ----------
Aguiar, J.C., Di Rocco, H.O., Mitnik, D.
"Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations"
. Journal of Physics and Chemistry of Solids 74, no. 10
(2013) : 1341-1348.
http://dx.doi.org/10.1016/j.jpcs.2013.04.018---------- MLA ----------
Aguiar, J.C., Di Rocco, H.O., Mitnik, D.
"Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations"
. Journal of Physics and Chemistry of Solids, vol. 74, no. 10, 2013, pp. 1341-1348.
http://dx.doi.org/10.1016/j.jpcs.2013.04.018---------- VANCOUVER ----------
Aguiar, J.C., Di Rocco, H.O., Mitnik, D. Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations. J Phys Chem Solids. 2013;74(10):1341-1348.
http://dx.doi.org/10.1016/j.jpcs.2013.04.018