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Thermodynamic limit of crystal defects with finite temperature tight binding
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Chen, Huajie, Lu, Jianfeng and Ortner, Christoph (2018) Thermodynamic limit of crystal defects with finite temperature tight binding. Archive for Rational Mechanics and Analysis, 230 (2). pp. 701-733. doi:10.1007/s00205-018-1256-y ISSN 0003-9527.
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Official URL: https://doi.org/10.1007/s00205-018-1256-y
Abstract
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.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QA Mathematics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Crystals -- Defects -- Mathematical models | |||||||||||||||
Journal or Publication Title: | Archive for Rational Mechanics and Analysis | |||||||||||||||
Publisher: | Springer | |||||||||||||||
ISSN: | 0003-9527 | |||||||||||||||
Official Date: | November 2018 | |||||||||||||||
Dates: |
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Volume: | 230 | |||||||||||||||
Number: | 2 | |||||||||||||||
Page Range: | pp. 701-733 | |||||||||||||||
DOI: | 10.1007/s00205-018-1256-y | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Date of first compliant deposit: | 10 May 2018 | |||||||||||||||
Date of first compliant Open Access: | 9 May 2019 | |||||||||||||||
RIOXX Funder/Project Grant: |
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