Related papers: Hubbard energy dependence of electronic structures…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+$U$ functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals.…
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…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
Monolayers of transition-metal dichalcogenides have shown that uniaxial strain changes both the photoluminescence emission energy and intensity. The changes are attributed to the band-structure evolution under tensile strain where both the…
Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical properties in systems driven out of equilibrium. In this work,…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the…
While second-order phase transitions always cause strong non-local fluctuations, their effect on spectral properties crucially depends on the dimensionality. For the important case of three dimensions, we show that the electron self-energy…
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…
Radiation of a charged particle crossing an alternating stack of slabs in the optical region is considered. Both disordered and periodic stacks are investigated. It is shown that for special type of alternating disordered and periodic…
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$_4$…
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in…
Hyperbolic (or indefinite) materials have attracted significant attention due to their unique capabilities for engineering electromagnetic space and controlling light propagation. A current challenge is to find a hyperbolic material with…
Uranium dioxide which is used as a fuel in light water nuclear reactors, is continually exposed to radiation damage originated from the collision of high-energy particles. Accumulation of the resulting defects gives rise to the evolution in…
We present an efficient method for incorporating the dynamical effects of the screening of the Hubbard U by electronic degrees of freedom in the solid into the single site dynamical mean field approximation. The formalism is illustrated by…
The importance of many-body effects on electronic and magnetic properties and stability of different structural phases was studied in novel iron oxide - Fe$_2$O. It was found that while Hubbard repulsion hardly affects the electronic…
The momentum and energy dependence of the weight distribution in the vicinity of the one-electron spectral-function singular branch lines of the 1D Hubbard model is studied for all values of the electronic density and on-site repulsion $U$.…