Related papers: First-Principles Calculation of Electronic Energy …
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
We present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure calculations and a nonrelativistic quantum…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
Hybrid organic/inorganic-semiconductor systems have important applications in both molecular electronics and in photo-responsive materials. The characterization of the interface and of the electronic excited-states of these hybrid systems…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
The linear band dispersion of graphene's bands near the Fermi level gives rise to its unique electronic properties, such as a giant carrier mobility, and this has triggered extensive research in applications, such as graphene field-effect…
The two-dimensional electron gas found at the surface of SrTiO$_3$ and related interfaces has attracted significant attention as a promising basis for oxide electronics. In order to utilize its full potential, the response of this 2DEG to…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
Single-Dirac-cone topological insulators (TI) are the first experimentally discovered class of three dimensional topologically ordered electronic systems, and feature robust, massless spin-helical conducting surface states that appear at…
This paper investigates the impacts of the different surface energy coefficients on the compound nucleus decay modes during heavy ion fusion reactions, with focus given to the superheavy nuclei (SHN) in the range of $Z=112-118$. The…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
Detailed comparisons are reported between laboratory observations of electron-scale dissipation layers near a reconnecting X-line and direct two-dimensional full-particle simulations. Many experimental features of the electron layers, such…
In this paper we investigate the effect of Cd doping at ultra-low concentrations in SnO$_2$ both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential perturbed…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
With the chiral susceptibility criterion we obtain the phase diagram of strong-interaction matter in terms of temperature and chemical potential in the framework of Dyson-Schwinger equations (DSEs) of QCD.After calculating the pressure and…