Metastable low energy states in TiS2, TiSe2, TiTe2 systems predicted with evolutionary algorithms

2021/11/18 by Oleg D. Feya, Dmitri V. Efremov, Feya, Oleg D. +2
Materials Science · Physics and Astronomy · #2D Materials and Applications #FOS: Physical sciences #MXene and MAX Phase Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.48550/arxiv.2111.09577

13 pages, 5 figures

arxiv created 2021/11/18 · openalex publication_date 2021/11/18 · arxiv updated 2021/11/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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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