The calculations of the band structure and the density of states are performed using the plane wave expansion (PWE) method in the irreducible part of the Brillouin zone (BZ). In this study, we analyse the dependence of the band structures inside (the complete band gap width) onc/aand ...
19 × 19 × 11 and 19 × 19 × 19 Γ-centered Monkhorst Pack k-point meshs for the integration of primitive hexagonal Brillouin zone (BZ) are used in determining lattice constants for fcc and hcp structures, respectively. The optimized lattice constants for hcp-Ti are a...
independent of flake thickness13. We only focus on the phonon mode at the Γ point because of energy and momentum conservation. Photon momentum is negligible compared to the size of the Brillouin zone of hBN. The lattice dynamics are driven by an external laser with a wavelength of 7.3 ...
We analyze the band gap spectra of two-dimensional anisotropic photonic crystals created by a hexagonal lattice of rods covered by an interfacial layer (e.g. tellurium tubes). Using the plane-wave numerical expansion method, we study the modification of the band gap spectrum when the rods are ...
The Schr\"odinger equation dictates that the propagation of nearly freeelectrons through a weak periodic potential results in the opening of band gapsnear points of the reciprocal lattice known as Brillouin zone boundaries.However, in the case of massless Dirac fermions, it has been predicted that...
(c) The Brillouin zone corresponding to the hexagonal and orthorhombic unit cells marked in solid and dashed lines, respectively. (d) The band structure plotted along the high symmetry points of the hexagonal BZ of Ti2C. (e) The density of states projected onto Ti-d, C-p along with the...
Brillouin-zone integrations were performed on a grid of 2 × 2 × 1 Monkhorst-Pack special points. To model the ZnO/BN heterointerface, we used the 3 × 3 × 2 ZnO on the 4 × 4 BN sheet with a vacuum region larger than 15 Å. The topmost O layer was passivated with hydrogen...
A Monkhorst–Pack k-point mesh of 9 × 9 × 1 was used to address the Brillouin zone integration. VASP was used to optimize the structure with Rh atoms fixed. The atoms in graphene or h-BN were stretched to fit the Rh lattice constant. For an Rh(111) substrate, there are ...
19 × 19 × 11 and 19 × 19 × 19 Γ -centered Monkhorst Pack k-point meshs for the integration of prim- itive hexagonal Brillouin zone (BZ) are used in determining lattice constants for fcc and hcp structures, respec- tively. The optimized lattice ...
The lattice constants of KZnBi were set to be a = 4.68 Å and c = 10.65 Å, adapting the results of the previous work45. The self-consistent charge density was obtained on a uniformly sampled 12 × 12 × 4 momentum grid, and the total energy successfully converged...