Quasiparticle energy bands and Fermi surfaces of monolayer NbSe2

Article

关键词: CHARGE-DENSITY WAVES;    TRANSITION-METAL DICHALCOGENIDES;    TIGHT-BINDING METHOD;    ELECTRONIC SUSCEPTIBILITY;    EPITAXIAL GRAPHENE;    SUPERCONDUCTIVITY;    SYMMETRY;    1T-TAS2;    ORDER;    HETEROSTRUCTURES;   

DOI  :  10.1103/PhysRevB.96.155439

来源: SCIE

【 摘 要 】

A quasiparticle band structure of a single layer 2H-NbSe2 is reported by using first-principles GW calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape when comparing those using conventional mean-field calculation methods. Owing to a broken inversion symmetry in the trigonal prismatic single layer structure, the spin-orbit interaction is included and its impact on the Fermi surface and quasiparticle energy bands are discussed. We also calculate the doping dependent static susceptibilities from the band structures obtained by the mean-field calculation as well as GW calculation with and without spin-orbit interactions. A complete tight-binding model is constructed within the three-band third nearest neighbor hoppings and is shown to reproduce our GW quasiparticle energy bands and Fermi surface very well. Considering variations of the Fermi surface shapes depending on self-energy corrections and spin-orbit interactions, we discuss the formations of charge density wave (CDW) with different dielectric environments and their implications on recent controversial experimental results on CDW transition temperatures.

【 授权许可】

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