期刊
NPG ASIA MATERIALS
卷 12, 期 1, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41427-020-0207-x
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资金
- National Research Foundation (NRF) - Ministry of Science of Korea [2016K1A4A01922028, 2017R1D1A1B03033465, 2019R1H1A2039733]
- NRDIO-Hungary project [FK124100]
- Korean Local Governments -Gyeongsangbuk-do province
- Pohang City
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe2, a triangular 3x3 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 4x4 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 4x4 modulation. The observed wavelength of the charge modulation is also reproduced with a good accuracy.
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