Related papers: Correlated hybridization in transition metal compl…
We introduce a new approach to the periodic Anderson model (PAM) that allows a detailed investigation of the magnetic properties in the Kondo as well as the intermediate valence regime. Our method is based on an exact mapping of the PAM…
The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact…
The phenomenon of Anderson localization wherein non-interacting electrons are localized by quenched impurities is a subject matter that has been extremely well studied. However, localization transition under the combined influence of…
The concept of $\pi$ backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a non-transition metal 18-electron carbonyl complex…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
We present a framework for analyzing Mott insulators using a material-based tight-binding model. We start with a realistic multiorbital Hubbard model and derive an effective model for the localized electrons through the second-order…
The transmission through a magnetic layer of correlated electrons sandwiched between non-interacting normal-metal leads is studied within model calculations. We consider the linear regime in the framework of the Meir-Wingreen formalism,…
Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…
The two orbital Hubbard model, with the electrons additionally coupled to a complex magnetic background, arises in the pyrochlore molybdates. The background involves local moments Hund's coupled to the electrons, driving double exchange…
A hybrid model is presented for hyperon polarization that is based on perturbative QCD subprocesses and the recombination of polarized quarks with scalar diquarks. The updated hybrid model is applied to $p+p\to \Lambda +X$ and successfully…
We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of an 1/N_f expansion. The correlations among the conduction electrons are…
This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero-temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using…
Renormalization of the Coulomb interaction in layered metals results in a strongly anisotropic plasma mode with low frequencies for small components of wave vector in the in-plane direction. Interaction of electrons with this mode was found…
We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space.…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
Orbital reconstruction at interfaces between YBa2Cu3O6 and SrO-terminated SrTiO3 is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). The change of population of interfacial Cu 3d orbitals…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
A consistent microscopic theory of superconductivity for strongly correlated electronic systems is presented. The Dyson equation for the normal and anomalous Green functions for the projected (Hubbard) electronic operators is derived. To…
We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the…
The influence of external magnetic field $h$ on a static conductivity of Mott-Hubbard material which is described by model with correlated hopping of electrons has been investigated. By means of canonical transformation the effective…