Relativistic atomic structure calculations of heavy targets for inelastic collisions

MENDEZ, A.M.P.; MENDEZ, A.M.P.; MITNIK, D.M.; MITNIK, D.M.; MONTANARI, C.C.; MONTANARI, C.C.

BEAM INTERACTIONS WITH MATERIALS AND ATOMS.

Elsevier B.V.

Lugar: Amsterdam; Año: 2019 vol. 460 p. 114 - 118

0168-583X

Fully relativistic atomic structure calculations for Zr, Nb, Pd, Gd, Er, Hf, Ta, Os, and Pt are presented here. The description of these atoms requires the solution of the Dirac equation. The electron binding energies attained are compared with experimental values, achieving excellent overall agreement for the inner shells. Discrepancies in the outer shell binding energies between the isolated atom and the solid are discussed, giving special attention to the open 4f?subshell. Based on the present calculations, we analyzed the valence shell of the nine elements studied here and propose theoretical values for the Wigner-Seitz radio.