相关论文: Finite-size corrections for defect-involving verti…

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…

Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both corrections have been proposed for decades. Regarding the…

We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…

Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…

Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate…

The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…

Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…

Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell simulations of point defects require…

Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…

We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…

Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…

Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…

Self-consistent vertex corrected GW calculations have been performed to evaluate the equilibrium volume and corresponding bulk modulus of 3d transition metal vanadium. The study demonstrates the feasibility of this approach. The accuracy of…

In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…

Superallowed $0^+ \to 0^+$ nuclear beta decay provides a direct measure of the weak vector coupling constant, $\GV$. We survey current world data on the nine accurately determined transitions of this type, which range from the decay of…

Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…

We attempt to measure possible miscalibration of the wavelength scale of the VLT-UVES spectrograph. We take spectra of QSO HE0515-4414 through the UVES iodine cell which contains thousands of well-calibrated iodine lines and compare these…

Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…

Inhomogeneous dynamical mean-field theory is employed to calculate the vertex-corrected electronic charge transport for multilayered devices composed of semi-infinite metallic lead layers coupled through a strongly correlated material…