Point Defects in Tight Binding Models for Insulators
Mathematical Physics
2020-04-14 v1 math.MP
Abstract
We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and an exponential rate of convergence for the nuclei configuration is established. We also formulate the thermodynamic limit model at zero Fermi-temperature, extending the results of [H. Chen, J. Lu, C. Ortner. Arch. Ration. Mech. Anal., 2018]. We discuss the non-trivial relationship between taking zero temperature and thermodynamic limits in the finite Fermi-temperature models.
Cite
@article{arxiv.2004.05356,
title = {Point Defects in Tight Binding Models for Insulators},
author = {Christoph Ortner and Jack Thomas},
journal= {arXiv preprint arXiv:2004.05356},
year = {2020}
}
Comments
38 pages, 4 figures