How to derive tight-binding spd potentials? Application to zirconium.

摘要: 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 is illustrated zirconium which largely used technological applications, particular the nuclear industry, whose modelling known be complex challenging. Such are very promising. Their fits have clear physical meaning limited amount of parameters their complexity can adjusted as function problem under consideration.