| Autor: |
Cossu, Fabrizio, Palotás, Krisztián, Sarkar, Sagar, Di Marco, Igor, Akbari, Alireza |
| Rok vydání: |
2019 |
| Předmět: |
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| Zdroj: |
NPG Asia Mater 12, 24 (2020) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1038/s41427-020-0207-x |
| Popis: |
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe$_2$, a triangular $3\times3$ structural modulation is coupled to a charge modulation. Recent experiments reported evidence for a triangular-stripe transition at the surface, due to strain or accidental doping and associated to a $4\times4$ modulation. We employ \textit{ab-initio} calculations to investigate the strain-induced structural instabilities in a pristine single layer and analyse the energy hierarchy of the structural and charge modulations. Our results support the observation of phase separation between triangular and stripe phases in 1H-NbSe$_2$, relating the stripe phase to compressive isotropic strain, favouring the $4\times4$ modulation. The observed wavelength of the charge modulation is also reproduced with good accuracy. |
| Databáze: |
arXiv |
| Externí odkaz: |
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