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[Analysis Case] Simulation of Impurity Diffusion in Silicon Crystals

It is possible to determine the diffusion pathways and barriers through simulation.

The electrical, optical, and magnetic properties of semiconductors are strongly influenced by defects and impurities present in the system. Therefore, to achieve the desired material properties, it is necessary to understand and control the behavior of defects and impurities. However, evaluating atomic-level microscopic behavior through experimental methods is challenging, making approaches using computational simulations effective. This document presents a case study using first-principles calculations with the NEB (Nudged Elastic Band) method to evaluate the diffusion pathways and barriers of metal impurities (Fe) in silicon crystals.

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