Related papers: Relaxation and Its Effects on Electronic Structure…
Twisted bilayers of transition metal dichalcogenides (TMDs) have revealed a rich exciton landscape including hybrid excitons and spatially trapped moir\'e excitons that dominate the optical response of the material. Recent studies have…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
A new master equation to mimic the dynamics of a collection of interacting random walkers in an open system is proposed and solved numerically.In this model, the random walkers interact through excluded volume interaction (single-file…
We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
Unlike conventional two-dimensional (2D) semiconductor superlattices, moir\'{e} patterns in 2D materials are flexible and their electronic, magnetic, optical, and mechanical properties depend on their topography. Within a…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
The dynamic response of an interacting electron system is determined by an extension of the relaxation-time approximation forced to obey local conservation laws for number, momentum and energy. A consequence of these imposed constraints is…
The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle $\theta=1.08^\circ$ to…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
The lattice dynamics of the metallic tin {\beta} and {\gamma} polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the…
We investigate the in-plane oscillations of the relaxed shape graphene due to externally applied tensile edge stress along both the armchair and zigzag directions. We show that the total elastic energy density is enhanced with temperature…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
A unified treatment of structural relaxation in a deeply supercooled glassy liquid is developed which extends the existing mode coupling theory (MCT) by incorporating the effects of activated events by using the concepts from the random…
This work investigates the propagation of elastic waves in periodic Kelvin-cell chains, focusing on symmetry-breaking geometric modifications induced by twisting the cell's faces. By imposing such twists, the original lattice topology is…
Strain-induced lattice mismatch leads to moir\'{e} patterns in homobilayer transition metal dichalcogenides (TMDs). We investigate the structural and electronic properties of such strained moir\'{e} patterns in TMD homobilayers. The…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
We propose and investigate a novel two-dimensional (2D) tight-binding model defined on a diamond-dodecagon lattice geometry that hosts multiple flat bands (FBs) and supports topological phase transitions driven by a magnetic flux. This…
Recent experiments have revealed the tantalizing possibility of fabricating lattice electronic systems strongly coupled to quantum fluctuations of electromagnetic fields, e.g., by means of geometry confinement from a cavity or artificial…