Full potential multiple scattering calculations of transition metals K-edges

Keisuke Hatada (1, 2) , Kuniko Hayakawa (1) , Jesús Chaboy (3) , Calogero R. Natoli (1)

1 LNF - Laboratori Nazionali di Frascati = National Laboratory of Frascati
2 IPR - Institut de Physique de Rennes
3 CSIC - ICMA and Departamento de Física de la Materia Condensada

Following our recent derivation of a Real Space Full-Potential Multiple-Scattering-Theory (RSFP-MST), we calculate the low-energy part of the K-edge absorption spectra of the transition metals of the first row of the periodic table using the Hedin-Lundqvist (HL) and the Dirac-Hara (DH) complex potentials, which are often used in the literature for this kind of calculations. In both cases the complex part is taken from the HL potential. Taking advantage of the fact that in the FP-MS scheme the Schrödinger Equation is solved exactly without approximations (within the limits of the l-truncation procedure in MST), we intend to test the ab initio validity of these optical potentials in cases that are borderline between the independent particle and the weakly correlated regime. Surprisingly enough, we find better agreement with experiments with the DH potential.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Keisuke Hatada, Kuniko Hayakawa, Jesús Chaboy, Calogero R. Natoli. Full potential multiple scattering calculations of transition metals K-edges. Journal of Physics: Conference Series, 2009, 190 (1), pp.2010. ⟨10.1088/1742-6596/190/1/012010⟩. ⟨hal-00663234⟩