Strain-induced stripe phase in charge-ordered single layer NbSe2

Cossu, Fabrizio; Palotás, Krisztián; Sarkar, Sagar; Di Marco, Igor; Akbari, Alireza

doi:10.1038/s41427-020-0207-x

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Strain-induced stripe phase in charge-ordered single layer NbSe₂

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Akbari, Alireza
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Cossu, F., Palotás, K., Sarkar, S., Di Marco, I., & Akbari, A. (2020). Strain-induced stripe phase in charge-ordered single layer NbSe₂. NPG Asia Materials, 12: 24, pp. 1-9. doi:10.1038/s41427-020-0207-x.

Cite as: https://hdl.handle.net/21.11116/0000-0005-FAAF-D

Abstract

Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe2, a triangular 3 × 3 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 × 4 modulation. We employ 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-NbSe2, relating the stripe phase to compressive isotropic strain, favouring the 4 × 4 modulation. The observed wavelength of the charge modulation is also reproduced with a good accuracy. © 2020, The Author(s).