用进化算法预测TiS2，TiSe2，TiTe2体系的亚稳低能态
Metastable low energy states in TiS2, TiSe2, TiTe2 systems predicted with evolutionary algorithms
摘要：
在密度泛函理论框架下，利用进化搜索算法对van der Waals半金属TiS 2，TiSe 2和TiTe 2的低能亚稳态进行了系统研究.发现TiSe_2、TiS_2和TiTe_2在低能亚稳态中有很大的差别。在TiSe 2和TiS 2中存在多个亚稳态，而在TiTe 2中没有发现低能亚稳态。我们发现，所获得的一些亚稳态可以被识别为电荷密度波（CDW）。我们认为低能亚稳相的存在表明在这些化合物中出现了作为基态的CDW。
英文摘要：
We report a systematic study of low energy metastable states in van der Waals semimetals TiS2, TiSe2 and TiTe2 within the DFT theory by means the evolutionary search algorithm. We find a big difference between TiSe2, TiS2 and TiTe2 in low energy metastable states. While several metastable states exist in TiSe2 and TiS2, no low energy metastable states were found in TiTe2. We show that some of the obtained metastable states can be identified as charge density wave (CDW). We argue that existence of the low energy metastable phases indicates that emergence CDW as a ground state in these compounds.
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