Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding

Abstract

We consider a tight binding model for localised crystalline defects with electrons in the canonical ensemble (finite electronic temperature) and nuclei positions relaxed according to the Born--Oppenheimer approximation. We prove that the limit model as the computational domain size grows to infinity is formulated in the grand-canonical ensemble for the electrons. The Fermi-level for the limit model is fixed at a homogeneous crystal level, independent of the defect or electron number in the sequence of finite-domain approximations. We quantify the rates of convergence for the nuclei configuration and for the Fermi-level.