Related papers: DFT modelling of stacking faults in hexagonal and …
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
The effect of strain in graphene is usually modeled by a pseudo-magnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance,…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
InGaN light-emitting diodes (LEDs) are more efficient and cost effective than incandescent and fluorescent lighting, but lattice mismatch limits the thickness of InGaN layers that can be grown on GaN without performance-degrading…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
The topological effects of phonons have been extensively studied in various materials, particularly in the wide-bandgap semiconductor GaN, which has the potential to improve heat dissipation in power electronics due to its intrinsic,…
Recently, the EuS/InAs interface has attracted attention for the possibility of inducing magnetic exchange correlations in a strong spin-orbit semiconductor, which could be useful for topological quantum devices. We use density functional…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
Two-dimensional stacking fault defects embedded in a bulk crystal can provide a homogeneous trapping potential for carriers and excitons. Here we utilize state-of-the-art structural imaging coupled with density functional and effective-mass…
Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In metastable fcc alloys, the SFEs determined from density functional theory (DFT)…
We investigated the stability and mechanical and electronic properties of fifteen metastable mixed $sp^2$-$sp^3$ carbon allotropes in the family of interpenetrating graphene networks (IGNs) using density functional theory (DFT) within the…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
Motivated by recent advances in fabricating graphene nanostructures, we find that an electron can be trapped in Z-shaped graphene nanoconstriction with zigzag edges. The central section of the constriction operates as a single-level quantum…