Structure search of two-dimensional systems using CALYPSO methodology

• 作者: Pengyue Gao Bo Gao Shaohua Lu Hanyu Liu Jian Lv Yanchao Wang Yanming Ma
• 来源期刊: 物理学前沿
• 年，卷（期）: 2022,（2）
• 所属期刊栏目: Atomic, Molecular & Optical Physics
• 页码范围: 113-126
• 页数: 14页
• 语种: 英文

摘要

The dimensionality of structures allows materials to be classified into zero-,one-,two-,and three-dimensional systems.Two-dimensional(2D)systems have attracted a great deal of attention and typically include surfaces,interfaces,and layered materials.Due to their varied properties,2D systems hold promise for applications such as electronics,optoelectronics,magnetronics,and valleytronics.The design of 2D systems is an area of intensive research because of the rapid development of ab initio structure-searching methods.In this paper,we highlight recent research progress on accelerating the design of 2D systems using the CALYPSO methodology.Challenges and perspectives for future developments in 2D structure prediction methods are also presented.