# QuasiparticleGWband structures and Fermi surfaces of bulk and monolayerNbS2

@article{Heil2018QuasiparticleGWbandSA, title={QuasiparticleGWband structures and Fermi surfaces of bulk and monolayerNbS2}, author={Christopher Heil and Martin Schlipf and Feliciano Giustino}, journal={Physical Review B}, year={2018} }

In this work we employ the $GW$ approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS$_2$. For the bulk system, we find that the inclusion of these many-body effects leads to important changes in the band structure, especially in the low-energy regime around the Fermi level, and that our calculations are in good agreement with recent ARPES measurements. In the case of a…

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## References

SHOWING 1-10 OF 79 REFERENCES

### Quasiparticle energy bands and Fermi surfaces of monolayer NbSe 2

- Physics
- 2017

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…

### Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS 2

- Physics, Chemistry
- 2012

Quasiparticle self-consistent GW calculations of the band structures and related effective mass parameters are carried out for bulk, monolayer and bilayer MoS2. Including excitonic effects within the…

### Effects of confinement and environment on the electronic structure and exciton binding energy of MoS2 from first principles

- Physics
- 2012

Using GW first-principles calculations for few-layer and bulk MoS2, we study the effects of quantum confinement on the electronic structure of this layered material. By solving the Bethe-Salpeter…

### Quasiparticle effects in the bulk and surface-state bands of Bi$_{2}$Se$_{3}$ and Bi$_{2}$Te$_{3}$ topological insulators

- Physics
- 2012

We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The…

### Maximally localized Wannier functions for GW quasiparticles

- Physics
- 2008

We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally localized Wannier functions from groups of energy bands. We show…

### Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies.

- PhysicsPhysical review. B, Condensed matter
- 1986

%e present a first-principles theory of the quasiparticle energies in semiconductors and insulators described in terms of the e1ectron self-energy operator. The full dielectric matrix is used to…

### Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

- Physics
- 2015

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The…

### Metal-insulator transition in Kohn-Sham theory and quasiparticle theory.

- PhysicsPhysical review letters
- 1989

Results suggest that the metallization point and Fermi surface of the Kohn-Sham electrons are not necessarily those of the real system.

### Electron-Electron Interactions in Graphene: Current Status and Perspectives

- Physics
- 2012

We review the problem of electron-electron interactions in graphene. Starting from the screening of long range interactions in these systems, we discuss the existence of an emerging Dirac liquid of…

### Dynamical aspects of correlation corrections in a covalent crystal

- Physics
- 1982

A central problem in one-electron band calculations is the proper inclusion of exchange and correlations. We have performed a first-principles calculation by utilizing the Green's-function method…