Chiral charge density waves (CDWs) have attracted intense interest due to their exotic quantum properties, yet the microscopic origin of structural chirality emerging from correlated charge order remains elusive. Here, we reveal that the interlayer phases of CDW wave vectors, an overlooked degree of freedom, play a crucial role in driving chiral structural displacements in layered CDW materials. By explicitly incorporating the interlayer phases in first-principles calculations, we successfully obtained the chiral structure of the CDW phases of AV3Sb5 (A= K, Rb, and Cs) and 1T-TiSe2. The electronic and optical properties of the predicted chiral structures are consistent with experimental measurements of these materials in their CDW phases. We further predict that 1T-NbSe2 is a promising material candidate for realizing chiral CDW order. Beyond materials prediction, our theory reveals that the chiral CDW can be manipulated by electron filling. Our study opens new avenues for discovering, designing, and engineering chiral CDW materials.
@article{arxiv.2411.03664,
title = {Interlayer Charge-density-wave Vector Phase Induced Structural Chirality},
author = {Sen Shao and Wei-Chi Chiu and Tao Hou and Naizhou Wang and Ilya Belopolski and Yilin Zhao and Jinyang Ni and Qi Zhang and Yongkai Li and Jinjin Liu and Mohammad Yahyavi and Yuanjun Jin and Qiange Feng and Peiyuan Cui and Cheng-Long Zhang and Yugui Yao and Zhiwei Wang and Jia-Xin Yin and Su-Yang Xu and Qiong Ma and Wei-bo Gao and Md Shafayat Hossain and Arun Bansil and Guoqing Chang},
journal= {arXiv preprint arXiv:2411.03664},
year = {2026}
}