Unconventional phonon spectra and obstructed edge phonon modes
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY(2024)
Abstract
Based on the elementary band representations (EBR), many topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the EBR decomposition for a set of electronic states is not consistent with atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the EBR decomposition for a set of well-separated phonon modes is not consistent with atomic vibration band representations (ABR). The unconventionality has two types: type I is on an empty site; and type II is on an atom site with non-atomic vibration orbitals. The unconventionality is described by the nonzero real-space invariant at the site. Our detailed calculations show that the black phosphorus (BP) has the type I unconventional phonon spectrum, while 1H-MoSe2 has the type II one, although their electronic structures are also unconventional. Accordingly, the obstructed phonon modes are obtained for two types of unconventional phonon spectra.
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Key words
unconventional phonon spectra,obstructed edge phonon mode,type I & type II unconventionality
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