Related papers: Effective Coulomb interactions within BEDT-TTF dim…
In the first part of the paper, we study the stability of antiferromagnetic (AF), charge density wave (CDW), and superconducting (SC) states within the $t$-$J$-$U$-$V$ model of strongly correlated electrons by using the statistically…
A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion,…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
We report a simulation of the metal-insulator transition in a model of a doped semiconductor that treats disorder and interactions on an equal footing. The model is analyzed using density functional theory. From a multi-fractal analysis of…
We study the effect of the Coulomb interaction on the local density of states (LDOS) and its Fourier component in disordered cuprates. It is shown that the Coulomb interaction suppresses strongly the maximum value of the LDOS induced by the…
In order to investigate the electronic properties of the semiconducting van der Waals ferromagnet Cr$_2$Ge$_2$Te$_6$ (CGT), where ferromagnetic layers are bonded through van der Waals forces, we have performed angle-resolved photoemission…
We show that repulsive local Coulomb interaction alone can drive valence-skipping charge disproportionation in the degenerate d-band, resulting in effective negative-U. This effect is shown to originate from anisotropic orbital-multipole…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
In strongly correlated electron systems the constraint which prohibits the double electron occupation at local sites can be realized by either the infinite Coulomb interaction or the correlated hopping interaction described by the Hubbard…
We present analytical results of fundamental properties of one-dimensional (1D) Hubbard model with a repulsive interaction, ranging from fractional excitations to universal thermodynamics, interaction-driven criticality, correlation…
We review the role of strong electronic correlations in quasi--two-dimensional organic charge transfer salts such as (BEDT-TTF)$_2X$, (BETS)$_2Y$ and $\beta'$-[Pd(dmit)$_2$]$_2Z$. We begin by defining minimal models for these materials. It…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Topological insulators in the presence of strong Coulomb interaction constitute novel phases of matter. Transitions between these phases can be driven by single-particle or many-body effects. On the basis of {\it ab-initio} calculations, we…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…
The $\kappa$-(ET)$_2$X layered conductors (where ET stands for BEDT-TTF) are studied within the dimer model as a function of the diagonal hopping $t^\prime$ and Hubbard repulsion $U$. Antiferromagnetism and d-wave superconductivity are…
We analyze effective d-wave interactions in the two-dimensional extended Hubbard model at weak coupling and small to moderate doping. The interactions are computed from a renormalization group flow. Attractive d-wave interactions are…