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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
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
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
Volumen:74
Número:10
Página de inicio:1341
Página de fin:1348
DOI: http://dx.doi.org/10.1016/j.jpcs.2013.04.018
Título revista:Journal of Physics and Chemistry of Solids
Título revista abreviado:J Phys Chem Solids
ISSN:00223697
CODEN:JPCSA
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