Related papers: Dopant levels in large nanocrystals using stochast…
The discrete nature of the vibrational modes of an isolated nanometer-scale solid dramatically modifies its low-energy electron and phonon dynamics from that of a bulk crystal. However, nanocrystals are usually coupled--even if only…
We analyze the possibility of the nanoscale phase separation manifesting itself in the formation of ferromagnetic (FM) polarons (FM droplets) in the general situation of doped anisotropic three- and two-dimensional antiferromagnets. In…
In this study, we explore an overdamped system of a dimer in a bistable potential immersed in a heat bath. The monomers interact via the combination of the Lennard-Jones potential and the harmonic potential. We have introduced a short-range…
We demonstrate that the Configuration Interaction (CI) Approximation recaptures essential features of the exact (Bethe Ansatz) solution to the 1D Hubbard model. As such, it provides valuable route for describing effects which go beyond…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
The coherence times achieved with continuous dynamical decoupling techniques are often limited by fluctuations in the driving amplitude. In this work, we use time-dependent phase-modulated continuous driving to increase the robustness…
Combining the complementary capabilities of two of the most powerful modern computational methods, we find superconductivity in both the electron- and hole-doped regimes of the two-dimensional Hubbard model (with next nearest neighbor…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
The study of phonon coupling in doped semiconductors via electrical transport measurements is challenging due to unwanted temperature-induced effects such as dopant ionisation and parallel conduction. Here, we study phonon scattering in 2D…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…
Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing…
We report density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates. Using linear-response approach developed in the framework of the linear muffin-tin-orbital method the phonon…
Plasmonic resonances in metallic nanogaps can confine light into nanometric regions, but reaching modes of volume $\approx 1$ nm$^3$ remains challenging. We present a detailed theoretical analysis of the optical modes of an…
In the recent work of Ref.\cite{Vlaic2017-bs}, it has been shown that Pb nanocrystals grown on the electron accumulation layer at the (110) surface of InAs are in the regime of Coulomb blockade. This enabled the first scanning tunneling…
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…
Two-dimensional (2D) Pb nanoisland has established an ideal platform for studying the quantum size effects on growth mechanism, electronic structures as well as high-temperature superconductivity. Here, we investigate the growth and quantum…
The resonant part of the $B_{1g}$ electronic Raman scattering response is calculated within the $t-J$ model on a planar lattice as a function of temperature and hole doping, using a finite-temperature diagonalization method for small…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
Crystalline Si substrates are doped by laser annealing of solution processed Si. For this experiment, dispersions of highly B-doped Si nanoparticles (NPs) are deposited onto intrinsic Si and laser processed using an 807.5nm cw-laser. During…
Quantum confinement increases the spacing between energy levels as the nanocrystallite size is decreased. Its qualitative features hold both for states localized near the center of a nanocrystallite and those near the surface, such as…