Related papers: A Finite-Size Supercell Correction Scheme for Char…
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 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…
Starting from the total energy expressions within density functional theory, we are able to perform a comparison of several currently used charged-defect finite-size supercell correction schemes in a unified manner. This approach also…
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…
The energetic cost of creating a defect within a host material is given by the formation energy. Here we present a formulation allowing the calculation of formation energies in one-dimensional nanostructures, which overcomes the…
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…
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…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
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 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…
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…
As an alternative to solving of Poisson equation in Particle-in-Cell methods, a new construction of current density exactly satisfying continuity equation in finite differences is developed. This procedure called density decomposition is…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correction vanishes, and the classic Markov-Payne correction yields…
We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths. The correction comes from…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…
We present a systematic and exact way of computing finite size corrections for the random energy model, in its low temperature phase. We obtain explicit (though complicated) expressions for the finite size corrections of the overlap…
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…
A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure…
We study the finite size corrections to the free energy density in disorder spin systems on sparse random graphs, using both replica theory and cavity method. We derive an analytical expressions for the $O(1/N)$ corrections in the replica…