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: | , , |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00223697_v74_n10_p1341_Aguiar |
| Aporte de: |
| Sumario: | 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. |
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