2021•arXiv (Cornell University)Open access
Metastable low energy states in TiS2, TiSe2, TiTe2 systems predicted\n with evolutionary algorithms
Oleg D. Feya, D. V. Efremov
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Abstract
We report a systematic study of low energy metastable states in van der Waals\nsemimetals TiS2, TiSe2 and TiTe2 within the DFT theory by means the\nevolutionary search algorithm. We find a big difference between TiSe2, TiS2 and\nTiTe2 in low energy metastable states. While several metastable states exist in\nTiSe2 and TiS2, no low energy metastable states were found in TiTe2. We show\nthat some of the obtained metastable states can be identified as charge density\nwave (CDW). We argue that existence of the low energy metastable phases\nindicates that emergence CDW as a ground state in these compounds.\n
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