论文标题

Interphon:在3D电子结构框架内的Ab Intible接口声子计算

InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework

论文作者

Yeu, In Won, Han, Gyuseung, Ye, Kun Hee, Hwang, Cheol Seong, Choi, Jung-Hae

论文摘要

这项工作为社区提供了易于执行的开源Python软件包,旨在自动化界面声子(Interphon)的评估。它任意定义界面区域和周期性的策略减轻了从头开始计算到界面上的过度计算成本,并有效提取了界面声子。 Interphon使得将所有基于声子的预测应用于散装系统,以及界面系统。将该软件包应用于INAS表面的第一个示例,演示了一个系统的结构搜索未探索的表面重建,并通过表面声子的假想模式导航。它最终解释了极性晶体的各向异性表面振动。第二个例子涉及Cu上的氧气吸附,揭示了吸附引起的振动变化及其对能量稳定性的贡献。第三个示例,在SI/GAAS界面上,根据界面结构显示不同的振动模式。它导致了有关界面结构过渡的预测,并揭示了SI上GAAS纳米线自发生长的加工条件。 Interphon中的高级自动化将在阐明界面原子动力学以及为各种界面系统实施自动化计算工作流程方面有很大帮助。

This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity alleviates the excessive computational cost in applying ab initio phonon calculations to interfaces and enables efficient extraction of interfacial phonons. InterPhon makes it possible to apply all of the phonon-based predictions that have been available for bulk systems, to interfacial systems. The first example, in which this package was applied to InAs surfaces, demonstrates a systematic structure search for unexplored surface reconstructions, navigated by the imaginary mode of surface phonons. It eventually explains the anisotropic surface vibrations of the polar crystal. The second example, involving oxygen adsorption on Cu, reveals adsorption-induced vibrational change and its contribution to energetic stability. The third example, on a Si/GaAs interface, shows distinct vibrational patterns depending on interfacial structures. It leads to a prediction regarding the structural transition of interfaces and unveils the processing conditions for spontaneous growth of GaAs nanowires on Si. High-level automation in InterPhon will be of great help in elucidating interfacial atomic dynamics and in implementing an automated computational workflow for diverse interfacial systems.

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