论文标题
超级核心软件：一种有用的工具，可生成用于垂直堆叠纳米材料的最佳超级电池
Supercell-core software: a useful tool to generate an optimal supercell for vertically stacked nanomaterials
论文作者
论文摘要
具有新型混合性能的垂直定向的材料，例如范德华异质结构，对于基本的科学研究和新的纳米驱动器的设计至关重要。当前，大多数可用的理论方法都需要使用具有周期性边界条件的超级细胞方法来探索此类纳米材料的电子特性。在本文中，我们提出了超级核心软件，该软件提供了一种方法来确定非固定晶格的超级细胞，尤其是van der waals异质结构。尽管这种方法非常普遍，但大多数报告的工作仍然使用“手动”和临时构建的超级单元。开发的软件旨在促进垂直堆叠的晶格的发现和构建优化的超级电池（即在相邻层中尺寸较小和最小应变积累）。
Vertically oriented materials, such as van der Waals heterostructures, that have novel hybrid properties are crucial for fundamental scientific research and the design of new nano-devices. Currently, most available theoretical methods require applying a supercell approach with periodic boundary conditions to explore the electronic properties of such nanomaterials. Herein, we present supercell-core software, which provides a way to determine the supercell of non-commensurate lattices, in particular, van der Waals heterostructures. Although this approach is very common, most of the reported work still uses supercells that are constructed 'by hand' and on a temporary basis. The developed software is designed to facilitate finding and constructing optimised supercells (i.e., with small size and minimal strain accumulation in adjacent layers) of vertically stacked lattices.
