Related papers: First-principles finite-size correction schemes fo…
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…
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…
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…
X-ray absorption near-edge structure (XANES) provides element-specific insight into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains…
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…
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…
Nb-substituting Fe impurity in KNbO3 is studied in first-principles supercell calculations by the linear muffin-tin orbital method. Possible ways to account for the impurity charge compensation are discussed. Calculations are done in 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…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
Finite-size scaling (FSS) is applied to net-baryon cumulant ratios $C_2/C_1$, $C_3/C_2$, $C_4/C_2$, $C_3/C_1$, and $C_4/C_1$ measured in Au+Au collisions over the Beam Energy Scan Phase~I range $\sqrt{s_{NN}}=7.7$--$200$~GeV to constrain…
A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verified with ten defects in prototypical materials: cubic-BN,…
We analyze thermodynamic models for fluid systems in equilibrium based on a virial expansion of the internal energy in terms of the volume density. We prove that the models, formulated for finite-size systems with $N$ particles, are exactly…
An effective Finite-Size Scaling (FSS) of moment products from recent STAR measurements of the variance $\sigma$, skewness $S$ and kurtosis $\kappa$ of net-proton multiplicity distributions, are reported for a broad range of collision…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…
Validity of modified finite-size scaling above the upper critical dimension is demonstrated for the quantum phase transition whose dynamical critical exponent is $z=2$. We consider the $N$-component Bose-Hubbard model, which is exactly…
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…
Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact,…