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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-FAAF-D Version Permalink: http://hdl.handle.net/21.11116/0000-0005-FABC-E
Genre: Journal Article

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Cossu, Fabrizio1, Author
Palotás, Krisztián1, Author
Sarkar, Sagar1, Author
Di Marco, Igor1, Author
Akbari, Alireza2, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              

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Free keywords: Calculations, Charge density, Charge density waves, Phase separation, Superconducting materials, Transition metals, Ab initio calculations, Charge modulation, Metallic transition, Single layer, Strain induced, Stripe phasis, Structural instability, Structural modulations, Modulation
 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).

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Language(s): eng - English
 Dates: 2020-03-132020-03-13
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1038/s41427-020-0207-x
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Title: NPG Asia Materials
Source Genre: Journal
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Publ. Info: New York : Nature Publishing Group
Pages: - Volume / Issue: 12 Sequence Number: 24 Start / End Page: 1 - 9 Identifier: ISSN: 1884-4049
CoNE: https://pure.mpg.de/cone/journals/resource/1884-4049