Related papers: Systematic cRPA study of two-dimensional MA$_2$Z$_…
Experimental observations of large exciton binding energies and non-hydrogenic Rydberg series in 2D semiconducting TMDs, along with deviations in plasmon dispersion in 2D metallic TMDs, suggest the presence of a nonconventional screening of…
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…
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…
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…
Magnetic order in two-dimensional (2D) materials is intimately coupled to magnetic anisotropy (MA) since the Mermin-Wagner theorem implies that rotational symmetry cannot be spontaneously broken at finite temperatures in 2D. Large MA thus…
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…
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an ad hoc value. In practice, one usually relies on empirical…
By means of ab-initio calculations in conjunction with the random-phase approximation (RPA) within the full-potential linearized augmented plane wave method we study the screening of the Coulomb interaction in NbxCo (1<=x<=9) clusters. In…
The 2D screening is investigated in a simple single band square tight-binding model which qualitatively resembles the known electronic structure in high temperature superconductors. The Coulomb kernel for the two particle Bethe-Salpeter…
We investigate the emergence of correlated electron phases in rhombohedral $N$-layer graphene due to two-valley Coulomb interactions within a low-energy $k \cdot p$ framework. Analytical expressions for Lindhard susceptibilities in intra-…
We calculate the quasiparticle properties of $\rm{MoS_2}$ monolayer at $T=0$ considering the dynamical electron-electron interaction effect within random-phase-approximation (RPA). The calculations are carried out for an electron-doped slab…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
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…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
A quantitative description of Coulomb interactions is developed for two-dimensional superconducting materials, enabling us to compare intrinsic with external screening effects, such as those due to substrates. Using the example of a doped…
Low temperature carrier transport properties in two-dimensional (2D) semiconductor systems can be theoretically well-understood within a mean-field type RPA-Boltzmann theory as being limited by scattering from screened Coulomb disorder…
The accuracy of the constrained random phase approximation(cRPA) method is examined in multi-orbital Hubbard models containing all possible on-site density-density interactions. Using DMFT, we show that the effective model constructed using…
We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened interaction in the same Wannier orbitals as our recent…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-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…