Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding

Journal Article (Journal Article)

We consider a tight binding model for localised crystalline defects with electrons in the canonical ensemble (finite Fermi 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.

Full Text

Duke Authors

Cited Authors

  • Chen, H; Lu, J; Ortner, C

Published Date

  • November 1, 2018

Published In

Volume / Issue

  • 230 / 2

Start / End Page

  • 701 - 733

Electronic International Standard Serial Number (EISSN)

  • 1432-0673

International Standard Serial Number (ISSN)

  • 0003-9527

Digital Object Identifier (DOI)

  • 10.1007/s00205-018-1256-y

Citation Source

  • Scopus