Quasidegenerate charge-density wave states in 1T-TiSe$_2$
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866918137414287360 |
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| author | Mun, Seungrok Choi, Woojin Im, Hayoon Mo, Sung-Kwan Hwang, Choongyu Hwang, Jinwoong Kim, Heung-Sik |
| author_facet | Mun, Seungrok Choi, Woojin Im, Hayoon Mo, Sung-Kwan Hwang, Choongyu Hwang, Jinwoong Kim, Heung-Sik |
| contents | Transition metal dichalcogenides have been actively studied for their intriguing charge density wave (CDW) formations and their impacts on material properties. Among these, 1T-TiSe$_2$ is well-known to exhibit a 2$\times$2$\times$2 CDW state transition at 200 K, but its true ground state nature remains under debate. In this study, we investigate possible CDW states in 1T-TiSe$_2$ and their consequences for transport properties by employing first-principles electronic structure calculations and angle-resolved photoemission spectroscopy. We identify seven distinct types of 2$\times$2$\times$2 CDW phases, most of which have not been reported previously. All of these phases are nearly degenerate in energy with each other ($< 1.41$ meV per formula unit). Using the band unfolding technique, we compare the electronic band structures of these CDW phases with experimental angle-resolved photoemission spectroscopy data. Our findings support the presence of a possible second phase transition at 165 K and suggest a new intermediate CDW order between 165 and 200 K that was previously unexplored. This result provides a possible resolution to the conflict between previous reports on the ground state symmetry of 1T-TiSe$_2$, and opens a viable route to phase engineering of 1T-TiSe$_2$ for functional applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_06414 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quasidegenerate charge-density wave states in 1T-TiSe$_2$ Mun, Seungrok Choi, Woojin Im, Hayoon Mo, Sung-Kwan Hwang, Choongyu Hwang, Jinwoong Kim, Heung-Sik Materials Science Transition metal dichalcogenides have been actively studied for their intriguing charge density wave (CDW) formations and their impacts on material properties. Among these, 1T-TiSe$_2$ is well-known to exhibit a 2$\times$2$\times$2 CDW state transition at 200 K, but its true ground state nature remains under debate. In this study, we investigate possible CDW states in 1T-TiSe$_2$ and their consequences for transport properties by employing first-principles electronic structure calculations and angle-resolved photoemission spectroscopy. We identify seven distinct types of 2$\times$2$\times$2 CDW phases, most of which have not been reported previously. All of these phases are nearly degenerate in energy with each other ($< 1.41$ meV per formula unit). Using the band unfolding technique, we compare the electronic band structures of these CDW phases with experimental angle-resolved photoemission spectroscopy data. Our findings support the presence of a possible second phase transition at 165 K and suggest a new intermediate CDW order between 165 and 200 K that was previously unexplored. This result provides a possible resolution to the conflict between previous reports on the ground state symmetry of 1T-TiSe$_2$, and opens a viable route to phase engineering of 1T-TiSe$_2$ for functional applications. |
| title | Quasidegenerate charge-density wave states in 1T-TiSe$_2$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.06414 |