Related papers: Real-Space Quantification of Exciton Localization …
Reduced electron screening in two-dimension plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the…
Excitons in two-dimensional (2D) magnetic van der Waals (vdW) materials offer unique windows into the properties of strongly correlated electrons. Their generation can be used to drive magnetic phase transitions, manipulate spins…
The wide-angle scattering of X-rays by anisotropic powders of nano-layered crystallites (nano-stacks) is addressed. Assuming that the orientation distribution probability function f of the nano-stacks only depends on the deviation of the…
We present a calculation of exciton states in semiconductor coupled quantum wells (CQWs) in the presence of electric and magnetic fields applied perpendicular to the QW plane. The exciton Schr\"odinger equation is solved in real space in…
Nanoindentation is an effective way of finding mechanical properties at nanoscale. They are especially useful for thin films where elimination of the substrate effect is required. The mechanism is based upon depth sensing indentation based…
We study theoretically the contribution of quantum effects to the exciton diffusion coefficient in atomically thin crystals. It is related to the weak localization caused by the interference of excitonic wavefunctions on the trajectories…
Organic semiconductors exhibit properties of individual molecules and extended crystals simultaneously. The strongly bound excitons they host are typically described in the molecular limit, but excitons can delocalize over many molecules,…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
The spatial decay properties of Wannier functions and related quantities have been investigated using analytical and numerical methods. We find that the form of the decay is a power law times an exponential, with a particular power-law…
Coupled states of semiconductor quantum well (QW) excitons and photons in a two dimensional (2D) periodic lattice of microcavities are analyzed theoretically, revealing allowed bands and forbidden gaps in the energy spectrum of exciton…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wavevector limit of the inverse dielectric function. The SXX…
Strong Coulomb interactions in two-dimensional (2D) semiconductors give rise to tightly bound excitons, exciton polarons, and correlated electronic phases such as Wigner crystals (WCs), yet their mutual interplay remains poorly understood.…
In this theoretical study, we explore F\"orster resonant energy transfer of a single exciton within a two-dimensional array of self-assembled quantum dots arranged randomly on a circular mesa. Employing the stochastic simulation method, we…
We demonstrated the potential of the fractional dimensional approach to understand exciton parameters in the exemplary atomically thin semiconductor material, a monolayer of WS$_2$. This approach has proved to be successful in finding the…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…