# Layer k -projection and unfolding electronic bands at interfaces

@article{Chen2018LayerK, title={Layer k -projection and unfolding electronic bands at interfaces}, author={Mingxing Chen and Michael Weinert}, journal={Physical Review B}, year={2018} }

The k-projection method provides an approach to separate the contributions from different constituents in heterostructure systems and can act as an aid to connect the results of experiments and calculations. We show that the technique can be used to "unfold" the calculated electronic bands of interfaces and supercells, and provide local band structure by integrating the projected states over specified regions of space, a step that can be implemented efficiently using fast Fourier transforms. We…

## 28 Citations

Band unfolding made simple.

- Materials Science, PhysicsJournal of physics. Condensed matter : an Institute of Physics journal
- 2020

We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and…

Topological Dirac states in transition-metal monolayers on graphyne.

- Medicine, PhysicsPhysical chemistry chemical physics : PCCP
- 2019

It is found that the significant orbital hybridizations between Hf and C atoms can induce sizable magnetism and bring three Dirac cones at/around each high-symmetry K(K') point in the Brillouin zone.

The enhanced ferromagnetism of single-layer CrX3 (X = Br and I) via van der Waals engineering.

- Physics, Materials SciencePhysical chemistry chemical physics : PCCP
- 2019

This work demonstrates that the TC and magnetic moment of CrX3 can be enhanced simultaneously by coupling them to buckled two-dimensional Mene to form magnetic van der Waals (vdW) heterostructures, and suggests that vdW engineering may be an efficient way to tune the magnetic properties of 2D magnets.

Unoccupied electronic states of 2D Si on Ag- 3 -Si(111)

- Physics, MedicineJournal of physics. Condensed matter : an Institute of Physics journal
- 2021

Inverse photoemission spectroscopy (IPES) is used to study the electronic band structure of an ordered 2D Si layer on the 3×3 -Ag/Si(111) surface and the k ∥-dispersion of the 3 -Ag free-electron-like S 1 surface state measured by IPES, is reported for the first time.

Coexistence of valley polarization and Chern insulating states in MoS2 monolayers with n-p codoping

- Materials Science, MedicineScientific Reports
- 2020

The electronic and topological properties of MoS2 monolayers with n-p codoping effect are investigated by using first-principles calculations, and the system simultaneously owns a perfect Chern insulating band gap opened exactly at the Fermi level.

First-principles investigations of electronic and optical properties in the MoS2/CsPbBr3 heterostructure

- Materials Science
- 2019

Abstract There has been great interest inhow to boost the performance of perovskite solar cells effectively. Building heterostructures between layered two-dimensional materials and perovskites is a…

Possible realization of the high-temperature and multichannel quantum anomalous Hall effect in graphene/CrBr3 heterostructures under pressure.

- Medicine, Materials SciencePhysical chemistry chemical physics : PCCP
- 2019

This work provides an experimentally feasible scheme for realizing the high-temperature and multichannel QAHE in graphene-based heterostructures and reveals that three types of graphene/CrBr3 (Gr/Cr br3) heterostructure exhibit metallic band behavior due to strong charge-transfer at the interfaces of these heterosystems.

Direct observation of sixfold exotic fermions in the pyrite-structured topological semimetal
PdSb2

- Physics
- 2020

Pyrite-structured PdSb2 with the nonsymmorphic crystalline symmetry, has long been predicted to host sixfold-degenerate exotic fermions beyond Dirac and Weyl. Although magnetotransport measurements…

Giant magnetic field from moiré induced Berry phase in homobilayer semiconductors

- Physics, BiologyNational Science Review
- 2019

In homobilayer transition metal dichalcogenides, the real-space Berry phase from moire manifests as a periodic magnetic field up to hundreds of Tesla, which points to new possibilities to access ultra-high magnetic field that can be tailored in the nanoscale by electrical and mechanical controls.

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