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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2305.09453 |
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| _version_ | 1866909138695487488 |
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| author | Zhang, Ruihan Sheng, Haohao Deng, Junze Fang, Zhong Yang, Zhilong Wang, Zhijun |
| author_facet | Zhang, Ruihan Sheng, Haohao Deng, Junze Fang, Zhong Yang, Zhilong Wang, Zhijun |
| contents | Based on the elementary band representations (EBR), some topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the EBR decomposition of electronic states is not consistent with the atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the EBR decomposition of the phonon modes is not consistent with atomic vibration band representations (ABR). The unconventionality has two types: type I is on an empty site; type II is on an atom site with non-atomic vibration orbitals. Our detailed calculations show that black phosphorus (BP) and 1H-MoSe2 have unconventional both phonon spectra and electronic band structures. The BP has the type-I unconventional phonon spectrum, while 1H-MoSe2 has the type-II one. The obstructed phonon modes are obtained for two types of unconventional phonon spectra. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2305_09453 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Unconventional phonon spectra and obstructed edge phonon modes Zhang, Ruihan Sheng, Haohao Deng, Junze Fang, Zhong Yang, Zhilong Wang, Zhijun Materials Science Based on the elementary band representations (EBR), some topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the EBR decomposition of electronic states is not consistent with the atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the EBR decomposition of the phonon modes is not consistent with atomic vibration band representations (ABR). The unconventionality has two types: type I is on an empty site; type II is on an atom site with non-atomic vibration orbitals. Our detailed calculations show that black phosphorus (BP) and 1H-MoSe2 have unconventional both phonon spectra and electronic band structures. The BP has the type-I unconventional phonon spectrum, while 1H-MoSe2 has the type-II one. The obstructed phonon modes are obtained for two types of unconventional phonon spectra. |
| title | Unconventional phonon spectra and obstructed edge phonon modes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2305.09453 |