Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding

@article{Chen2016ThermodynamicLO,
  title={Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding},
  author={Huajie Chen and Jianfeng Lu and Christoph Ortner},
  journal={Archive for Rational Mechanics and Analysis},
  year={2016},
  volume={230},
  pages={701-733}
}
  • Huajie Chen, Jianfeng Lu, Christoph Ortner
  • Published 2016
  • Mathematics, Physics
  • 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… CONTINUE READING

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