title: How to derive tight-binding spd potentials? Application to zirconium.
abstract: We propose here a general methodology to derive tight-binding potentials accounting for spd hybridization in transition metals, dealing simultaneously with electronic structure and energy properties. This methodology is illustrated for zirconium which is largely used for technological applications, in particular in the nuclear industry, and whose modelling is known to be complex and challenging. Such potentials are very promising. Their fits have a clear physical meaning with a limited amount of parameters and their complexity can be adjusted as a function of the problem under consideration.
authors.affiliation: Centre Interdisciplinaire de Nanosciences de Marseille, CINaM, CNRS-Aix-Marseille Université, Campus de Luminy, Case 913, F13288 Marseille Cedex 9, France.
authors.forename: Alice
authors.initials: A
authors.lastname: Dufresne
authors.forename: Fabienne
authors.initials: F
authors.lastname: Ribeiro
authors.forename: Guy
authors.initials: G
authors.lastname: Tréglia