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 BornOppenheimer approximation. We prove that the limit model as the computational domain size grows to infinity is formulated in the grandcanonical ensemble for the electrons. The Fermilevel for the limit model is fixed at a homogeneous crystal level, independent of the defect or electron number in the sequence of finitedomain approximations. We quantify the rates of convergence for the nuclei configuration and for the Fermilevel.
 Publication:

arXiv eprints
 Pub Date:
 July 2016
 arXiv:
 arXiv:1607.06850
 Bibcode:
 2016arXiv160706850C
 Keywords:

 Mathematical Physics;
 Mathematics  Numerical Analysis
 EPrint:
 2nd version