Related papers: Effective Coulomb interaction in transition metals…
The Hubbard on-site repulsion $U$ between opposite spin electrons on the same atomic orbital is widely regarded to be the most important source of electronic correlation in solids. Here we extend the Hubbard model to account for the fact…
We study the topological phase transitions induced by Coulomb engineering in three triangular-lattice Hubbard models $AB_2$, $AC_3$ and $B_2C_3$, each of which consists of two types of magnetic atoms with opposite magnetic moments. The…
We have calculated the total energy of the helium atom in higher excited state. The Coulomb and exchange integrals are evaluated via spherical harmonics. The interaction of the magnetic moments of the electrons between them and also with…
We show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is very strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In…
We study the non-degenerate one dimensional two-orbital Hubbard model with interorbital Coulomb interaction. By means of the density-matrix renormalization group technique, we calculate the local single-particle density of states and the…
Experimental observations of anisotropic tightly bound excitons in black phosphorene, and correlated phenomena such as room temperature magnetically active edges in phosphorene nanoribbons (PNRs), sparked discussions on the controversial…
Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Precise control over interactions between ballistic electrons will enable us to exploit Coulomb interactions in novel ways, to develop high-speed sensing, to reach a non-linear regime in electron quantum optics and to realise schemes for…
Both insulating and conducting electronic behaviors have been experimentally seen in clean bilayer graphene samples at low temperature, and there is still no consensus on the nature of the interacting ground state at half-filling and in the…
We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained random phase approximation, we calculated the electronic…
Metals with values of the resistivity and the Hall coefficient much larger than typical ones, e.g., of sodium, are called semimetals. We suggest a model for semimetals which takes into account the strong Coulomb repulsion of the charge…
We perform a detailed study of the phase transitions and mechanisms of electron localization in the extended Hubbard model using the dynamical cluster approximation on a $2\times 2$ cluster. We explore the interplay of charge order and Mott…
The magnetic properties of transition-like metals are discussed within the single site approximation, which is a picture to take into account electron correlations. The metal is described by two hybridized bands one of which includes…
We carried out temperature-dependent (20 - 550 K) measurements of resonant inelastic X-ray scattering on LaCoO$_3$ to investigate the evolution of its electronic structure across the spin-state crossover. In combination with charge-transfer…
We revisit a problem of theoretical description of alpha-iron. By performing LDA+DMFT calculations in the paramagnetic phase we find that Coulomb interaction and, in particular Hund exchange, yields the formation of local moments in e_g…
Inelastic transport of electrons through a two-impurity chain is studied theoretically with account of intersite Coulomb interaction, U. Both limits of ohmic transport (at low bias) and strongly non-ohmic transport (at high bias) are…
We have synthesized Gd$_{2}$FeCrO$_{6}$ (GFCO) double perovskite which is crystallized in a monoclinic structure with P2$_{1}/$n space group. The UV-visible and photoluminescence spectroscopic analyses confirmed its direct bandgap…
We study the excitonic phase transition in a system of the conduction band electrons and valence band holes described by the three-dimensional (3D) extended Falicov-Kimball (EFKM) model with the tunable Coulomb interaction $U$ between both…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…