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Strain-induced stripe phase in charge-ordered single layer NbSe 2
NPG Asia Materials ( IF 9.7 ) Pub Date : 2020-03-13 , DOI: 10.1038/s41427-020-0207-x
Fabrizio Cossu , Krisztián Palotás , Sagar Sarkar , Igor Di Marco , Alireza Akbari

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.



中文翻译:

电荷有序单层NbSe 2中的应变诱导条纹相

电荷密度波是金属过渡金属二卤化物中普遍存在的现象。在NbSe 2中,三角形的3×3结构调制耦合到电荷调制。最近的实验报道了在表面出现三角形条纹过渡的证据,这是由于应变或偶然掺杂引起的,并且与4×4调制有关。我们采用从头算的方法来研究原始单层中由应变引起的结构不稳定性,并分析结构和电荷调制的能级。我们的结果支持在1H-NbSe 2中观察到三角相和条纹相之间的相分离,将条纹相与压缩各向同性应变相关,有利于4×4调制。所观察到的电荷调制的波长也以良好的精度被再现。

更新日期:2020-03-13
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