Related papers: Electron correlation in the Si(100) surface
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degenerate ground states with normal spins. It is proven here…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Dangling edge spins of two-dimensional quantum critical antiferromagnets display strongly enhanced spin correlations with scaling dimensions that fall outside of the classical theory of surface critical phenomena. We provide large-scale…
A remarkably long-lived spin plasmon may exist in two-dimensional electron liquids with imbalanced spin up and spin down population. Predictions for this interesting mode by Agarwal et al. [Phys. Rev. B 90, 155409 (2014)] are based on the…
We present a detailed analysis of the relativistic electronic structure and the momentum dependent spin-polarization of the Tl/Si(111) surface. Our first principle calculations reveal the existence of fully spin-polarized electron pockets…
We investigate the role of correlations in the tetragonal and collapsed tetragonal phases of CaFe2As2 by performing charge self-consistent DFT+DMFT (density functional theory combined with dynamical mean-field theory) calculations. While…
Spin-spin correlation function response in the low electronic density regime and externally applied electric field is evaluated for 2D metallic crystals under Rashba-type coupling, fixed number of particles and two-fold energy band…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
We investigate magnetic polarons in two-dimensional strongly correlated electron systems, where conduction electrons interact with antiferromagnetically interacting localized spins. Starting from a basic model, we derive a simplified model…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
Due to the spin-orbital coupling in a semiconductor quantum dot, a freely precessing electron spin produces a time-dependent charge density. This creates a sizeable electric field outside the dot, leading to promising applications in…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
We study a one-dimensional electron liquid embedded in a 2D antiferromagnetic insulator, and coupled to it via a weak antiferromagnetic spin exchange interaction. We argue that this model may qualitatively capture the physics of a single…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
We study the spin ordering of a quantum dot defined via magnetic barriers in an interacting quantum spin Hall edge. The spin-resolved density-density correlation functions are computed. We show that strong electron interactions induce a…
We present ground-state calculations for laterally coupled quantum dots containing 2, 4, and 8 electrons. As our emphasis is on spin effects our results are obtained by applying spin-density functional theory (SDFT). By varying the distance…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…