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

AGUIAR, JULIO C DI ROCCO, HÉCTOR O. MITNIK, DARÍO

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2013 vol. 74 p. 1341 - 1348

0022-3697

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 q¼0 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.