相关论文: Point defect energetics in silicon using the LDA+U…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…

We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…

We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…

Electronic correlations together with dimensional constraints lead to some of the most fascinating properties known in condensed matter physics. As possible candidates where these conditions are realized, semiconductor (111) surfaces and…

We studied the influence of defect states on the laser excitation process in silicon using time-dependent density functional theory. We assumed two types of point defects: interstitial oxygen and silicon vacancies. We found that the…

The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the molecules of the $GW100$ test set. The obtained energies of the…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

Using the LDA+$\textit{U}_\text{sc}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously…

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…

Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…

We report calculations of the electronic structure of FeO in the LDA and LDA+U approximation with and without rhombohedral distortion. In both cases LDA renders an antiferromagnetic metal, and LDA+U opens a Hubbard gap. However, the…

We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…

A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…

The around-the-mean-field version of the LDA+U method is applied to investigate electron correlation effects in $\delta$-Pu. It yields a non-magnetic ground state of $\delta-$Pu, and provides a good agreement with experimental equilibrium…

We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…

The effects of including the Hubbard on-site Coulombic correction to the structural parameters and valence energy states of wurtzite ZnO was explored. Due to the changes in the structural parameters caused by correction of hybridization…