用伊辛模型增强电子计数规则
Augmentation of the Electron Counting Rule with Ising Model
AI总结：
针对半导体表面两种重构混合体的稳定性问题，提出用数据驱动的伊辛模型增强局部电子计数规则，从而高效评估海量候选结构。
摘要：
在半导体生长表面上会出现表面重构。估计重构结构对于理解和控制生长现象至关重要。本研究考察了两种不同表面重构混合体的稳定性。由于候选结构数量庞大，对通过贝叶斯优化采样的结构进行了分析。结果发现，仅凭局部电子计数（EC）规则不足以解释这种稳定性。于是，在增强EC规则的基础上，提出了一种数据驱动的伊辛模型。该模型能够评估全部海量候选结构。该方法有望为各种半导体表面上此类混合体的理论研究提供帮助。
英文摘要：
On semiconductor growth surfaces, surface reconstructions appear. Estimation of the reconstructed structures is essential for understanding and controlling growth phenomena. In this study, the stability of a mixture of two different surface reconstructions is investigated. Since the number of candidate structures is enormous, the structures sampled by Bayesian optimization are analyzed. As a result, the local electron counting (EC) rule alone was found to be insufficient to explain such stability. Then, augmenting the EC rule, a data-driven Ising model is proposed. The model allows the evaluation of the whole enormous number of candidate structures. The approach is expected to be useful for theoretical studies of such mixtures on various semiconductor surfaces.
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