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Fine structure of the charge density wave in bulk VTe2

Vanadium ditelluride (VTe2) has been intensively explored to understand the charge density wave (CDW) phase and its connection to magnetic properties. Here, we conduct a systematic study to understand the fine structure of CDW via scanning tunneling microscopy (STM) combined with density functional theory (DFT) calculations. STM topograph at 79 K shows that a CDW phase in VTe2 has a stripe modulation with 3 × 1 periodicity, following the double zigzag chain of distorted Te lattices. Interestingly, the 3 × 1 CDW modulation undergoes contrast inversion between filled and empty state topographs. Atomistic features and contrast changes of CDW observed in STM are clearly reproduced in our DFT simulation images. Charge distribution calculation indicates that the spatial extension and density of Te 5 p orbitals have strong variations with filled and empty states, explaining the fine structure of 3 × 1 CDW in VTe2. Our finding provides an inspiring insight to further research on the less explored electronic structure of VTe2.