First-principles study of charge and magnetic ordering in monolayer NbSe2

Monolayer NbSe2 has recently been shown to be a two-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe2 based on first-principles calculations, focusing on charge and magnetic orders. It is found that decrea...

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Bibliographic Details
Published in:Physical review. B 2018-02, Vol.97 (8)
Main Authors: Zheng, Feipeng, Zhou, Zhimou, Liu, Xiaoqiang, Feng, Ji
Format: Article
Language:English
Subjects:
Charge density waves
Electronic structure
Fermi surfaces
First principles
Monolayers
Stability
Superconductivity
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Summary:Monolayer NbSe2 has recently been shown to be a two-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe2 based on first-principles calculations, focusing on charge and magnetic orders. It is found that decreased screening in the monolayer NbSe2 with a perfect lattice exhibits magnetic instability, which is removed by the formation of CDW. Two energetically competitive but distinct 3×3 CDW structures are revealed computationally, which have a significant impact on the Fermi surface. The relations of the potential CDW phases with experimental structure and the coexisting superconductivity are discussed.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.97.081101