Quasiparticle energy bands and Fermi surfaces of monolayer NbSe${}_2$

Abstract

A quasiparticle band structure of a single layer 2H-NbSe${}_2$ 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 neighbour 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.

arXiv comment13 pages, 14 figures

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• Computational design of NDR tunnel diodes with high peak-to-valley current ratio based on two-dimensional cold metals: The case of NbSi${}_2$N${}_4$/HfSi${}_2$N${}_4$/NbSi${}_2$N${}_4$ lateral heterojunction diode
• Pseudo-spin triplet superconductivity in transition-metal dichalcogenide monolayers and Andreev reflection in the lateral heterostructures of 2$H$-NbSe${}_2$
• Nonlinear optical Hall effect of few-layered NbSe2
• Friedel oscillations and chiral superconductivity in monolayer NbSe${}_2$
• Unconventional pairing in Ising superconductors: Application to monolayer NbSe${}_2$
• Dichotomy of saddle points in energy bands of a monolayer NbSe${}_2$
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Unconventional superconductivity in monolayer transition metal dichalcogenides