Recent progress on the prediction of two-dimensional materials using CALYPSO
Tang Cheng, Kour Gurpreet, Du Aijun †
       

(a) Electron localization function (ELF) of FeB6 with the isovalue of 0.3 a.u. and its 2D maps sliced perpendicular to (001) direction.[142] (b) Optimized structures for NiB6 and CoB6 and the ELF map for NiB6.[70,71] (c) Predicted structure for planar FeB2.[61] (d) ELF and structure of TiB4.[139] Reprinted with permission from Ref. [142], Copyright 2016 American Chemical Society. Ref. [71], Copyright 2019 Royal Society of Chemistry. Ref. [61], Copyright 2016 American Chemical Society. Ref. [139], Copyright 2017 Royal Society of Chemistry.