American Chemical Society
jz0c01846_si_001.pdf (12.87 MB)

Machine-Intelligence-Driven High-Throughput Prediction of 2D Charge Density Wave Phases

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journal contribution
posted on 2020-07-22, 21:07 authored by Arnab Kabiraj, Santanu Mahapatra
Charge density wave (CDW) materials are an important subclass of two-dimensional materials exhibiting significant resistivity switching with the application of external energy. However, the scarcity of such materials impedes their practical applications in nanoelectronics. Here we combine a first-principles-based structure-searching technique and unsupervised machine learning to develop a fully automated high-throughput computational framework, which identifies CDW phases from a unit cell with inherited Kohn anomaly. The proposed methodology not only rediscovers the known CDW phases but also predicts a host of easily exfoliable CDW materials (30 materials and 114 phases) along with associated electronic structures. Among many promising candidates, we pay special attention to ZrTiSe4 and conduct a comprehensive analysis to gain insight into the Fermi surface nesting, which causes significant semiconducting gap opening in its CDW phase. Our findings could provide useful guidelines for experimentalists.