Incognizant 1T/1H Charge-Density-Wave Phases in Monolayer NbTe<sub>2</sub>.
basic_science · Level V
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- Record sourced from PubMed, PMID 39167086.
- Also identified by DOI 10.1021/acs.nanolett.4c02621.
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Abstract
While experimental realization of multiple charge-density waves (CDWs) has been ascribed to monolayer 1T-NbTe<sub>2</sub>, their atomic structures are still largely unclear, preventing a deep understanding of their novel electronic structures. Here, comparing first-principles-calculated orbital textures with reported STM measurements, we successfully identify multiple CDWs in monolayer NbTe<sub>2</sub>. Surprisingly, we reveal that both 1T/1H phases could exist in monolayer NbTe<sub>2</sub>, which was incognizant before. Particularly, we find that the experimentally observed 4 × 1 and 4 × 4 CDWs could be attributed to 1H stacking, while the observed <math xmlns="http://www.w3.org/1998/Math/MathML"><msqrt><mn>19</mn></msqrt><mo>×</mo><msqrt><mn>19</mn></msqrt></math> phase could possess 1T stacking. The existence of 1T/1H phases results in competition between CDW, spin-density wave (SDW), and ferromagnetism in 1H stacking under an external field and results in CDW-induced quantum phase transitions from a Kramers-Weyl fermion to a topological insulator in 1T stacking. Our study suggests NbTe<sub>2</sub> as an exotic platform to investigate the interplay between CDW, SDW, and topological phases, which are largely unexplored in current experiments.