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.

中文翻译：

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绝缘子紧束缚模型中的点缺陷

我们在点缺陷的线性紧密结合模型的背景下考虑原子几何松弛。制定了费米温度为零时的极限模型，并建立了原子核构型的指数收敛速度。我们还制定了零费米温度下的热力学极限模型，扩展了 [H. Chen、J. Lu 和 C. Ortner，具有有限温度紧密结合的晶体缺陷的热力学极限，Arch。配给。机甲。肛门。230 (2018) 701–733]。我们讨论了在有限费米温度模型中取零温度和热力学极限之间的重要关系。