相关论文: Real-Space Quantification of Exciton Localization …

Recent studies have theoretically investigated the atomic excitation and ionization induced by the dark matter (DM)-nucleus scattering, and it is found that the suddenly recoiled atom is much more likely to excite or lose its electrons than…

Excitons, bound electron-hole pairs, are responsible for strong optical resonances near the bandgap in low-dimensional materials and wide-bandgap insulators. Although current ab initio methods can accurately determine exciton energies and…

The nanoscale periodic potentials introduced by moir\'{e} patterns in semiconducting van der Waals (vdW) heterostructures provide a new platform for designing exciton superlattices. To realize these applications, a thorough understanding of…

Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely Hf$_3$C$_2$O$_2$ and Hf$_2$CO$_2$. Using the…

It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

We present a novel method to determine on the lattice both the real and imaginary parts of complex electroweak amplitudes involving two external currents and a single hadron or the QCD vacuum in the external states. The method is based on…

Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force…

We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…

We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…

We investigate the impact of crystal alignment on excitonic behavior in WSe$_{2}$/MoS$_{2}$ van der Waals heterostructures by comparing eclipsed (AA) and staggered (AB) stacking configurations. Our first-principles and symmetry-based…

We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…

Electronic and optical excitations in two-dimensional moir\'e systems are uniquely sensitive to local atomic registries, leading to materials- and twist-angle specific correlated electronic ground states with varied degree of localization.…

In this paper, we simulate the linear absorption spectra of the MePTCDI and PTCDA crystals. The basic Hamiltonian describes the Frenkel excitons and charge-transfer excitons mixing in the molecular stack (point group C_i) and their linear…

Moir\'e effects in twisted or lattice-incommensurate vertical assemblies of two-dimensional crystals give rise to a new class of quantum materials with rich transport and optical phenomena, including correlated electron physics in flat…

The complete theoretical description of experimentally observed magnetoexcitons in cuprous oxide has been achieved by F. Schweiner et al [Phys. Rev. B 95, 035202 (2017)], using a complete basis set and taking into account the valence band…

We have theoretically studied exciton states and photoluminescence spectra of strained wurtzite AlGaN/GaN quantum-well heterostructures. The electron and hole energy spectra are obtained by numerically solving the Schr\"odinger equation,…

Basal-plane stacking faults are an important class of optically active structural defects in wurtzite semiconductors. The local deviation from the 2H stacking of the wurtzite matrix to a 3C zinc-blende stacking induces a bound state in the…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

The method is based on four fundamental features. The total spin precession frequency in the vertical plane due to the electric and magnetic dipole moments in an imperfect ring in a vertical plane is measured. The position of the ring…