Related papers: Quantification of Coulomb Interactions in layered …
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO$_3$ using the constrained random-phase approximation (cRPA). While in many correlated materials, the formation of a Mott-insulating…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $U$. While defining the correlated space is straightforward…
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 present first-principle calculation of the on-site and nearest neighbor Coulomb interaction strength of the Ni $d$ orbitals in bulk $LaNiO_{2}$, using the constrained Random Phase Approximation method. The nearest neighbor correlation…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of Coulomb interaction on d-orbitals of transition…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
In this work, we report the pressure dependence of the effective Coulomb interaction parameters (Hubbard U) in paramagnetic NiO within the constrained random phase approximation (cRPA). We consider five different low energy models starting…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
Using {\it ab initio} approaches for extended Hubbard interactions coupled to phonons, we reveal that the intersite Coulomb interaction plays important roles in determining various distinctive phases of the paradigmatic charge ordered…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
The generalized Hubbard model is an important theoretical model for modeling strongly correlated materials. To be able to theoretically predict the properties of the materials, the model requires Hubbard's $U$ and Hund's $J$ parameter that…
We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW…
We analyzed the localized charge dynamics in the system of $N$ interacting single-level quantum dots (QDs) coupled to the continuous spectrum states in the presence of Coulomb interaction between electrons within the dots. Different dots…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…