Self-consistent aspects of x-ray absorption calculations

Oana Bunau (1) , Yves Joly (1)

1 NEEL - SIN - Surfaces, Interfaces et Nanostructures

We implemented a self-consistent, real-space x-ray absorption calculation within the FDMNES code. We performed the self-consistency within several schemes and identified which one is the most appropriate. We show a method that allows a rigorous setting of the Fermi level and thus an estimation of the energy cutoff for the identification and elimination of the occupied states. We investigated what are the structures where one can afford performing the self-consistent calculation at a lesser cluster radius than the absorption one. We exemplify the effects of the self-consistency at the K-edge and for several reference cases, including the copper Cu and the rutile TiO2. We verified the robustness of our procedure on the transitional 3d and 4d elements. Although amelioration can be noticed, the self-consistency performed at the K-edge does not bring a major improvement of the calculated spectra. Taking into consideration a non-self-consistent, non-spherical potential gives better results than a self-consistent muffin-tin approximation calculation.

Mots clés: XANES; Self-consistent calculation; Simulation

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

Oana Bunau, Yves Joly. Self-consistent aspects of x-ray absorption calculations. Journal of Physics: Condensed Matter, 2009, 21, pp.345501. ⟨10.1088/0953-8984/21/34/345501⟩. ⟨hal-00687301⟩