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Point defects in tight binding models for insulators
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DOI：10.1142/S0218202520500542.png)
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Abstract
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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 and C. Ortner, Thermodynamic limit of crystal defects with finite temperature tight binding, Arch. Ration. Mech. Anal. 230 (2018) 701-733]. We discuss the non-trivial relationship between taking zero temperature and thermodynamic limits in the finite Fermi-temperature models.
Keywords:
Point defects
tight binding model
zero temperature limit
thermodynamic limit
insulators
Journal
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3
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2.2K
Citations:
4.6K