Related papers: Correlated hybridization in transition metal compl…
The phase diagram of correlated, disordered electrons is calculated within dynamical mean--field theory using the geometrically averaged (''typical'') local density of states. Correlated metal, Mott insulator and Anderson insulator phases,…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
The Mott transition in a multi-orbital Hubbard model involving subbands of different widths is studied within the dynamical mean field theory. Using the iterated perturbation theory for the quantum impurity problem it is shown that at low…
The magnetic properties of pure transition-like metals are discussed within the single site approximation, to take into account the electron correlation. The metal is described by two hybridized bands one of which includes the Coulomb…
The combined effect of Rashba and Dresselhaus spin-orbit interactions on the physics of a helical Luttinger liquid coupled to a Kondo impurity is studied. A Rashba coupling can potentially destroy the Kondo singlet formation in certain…
The presence of spin-orbit coupling drives the anomalous magnetotransport at oxide interfaces and forms the basis for numerous intriguing properties of these 2D electron systems, such as topologically protected phases or anti-localization.…
We study the quantum transition from a strongly correlated metal, with heavy fermionic quasiparticles, to a metal with commensurate charge or spin density wave order. To this end, we introduce and numerically analyze a large dimensionality…
Transition metal compounds with the $(t_{2g})^4$ electronic configuration are expected to be nonmagnetic atomic singlets both in the weakly interacting regime due to spin-orbit coupling, as well as in the Coulomb dominated regime with…
A hybrid model where the tunneling probability is estimated based on both sudden and adiabatic approaches has been proposed to understand the heavy ion fusion phenomena at deep sub-barrier energies. It is shown that under certain…
We study a simple model for $f$-electron systems, the three-dimensional periodic Anderson model, in which localized $f$ states hybridize with neighboring $d$ states. The $f$ states have a strong on-site repulsion which suppresses the double…
We study the influence of scale-free correlated disorder on the metal-insulator transition in the Anderson model of localization. We use standard transfer matrix calculations and perform finite-size scaling of the largest inverse Lyapunov…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital participates in the electron correlation and…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We investigate the orbital selective Mott transition in two-band Hubbard models by means of the Gutzwiller variational theory. In particular, we study the influence of a finite local hybridisation between electrons in different orbitals on…
Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
The effect of disorder on a class of transition metal oxides described by a single orbital Hubbard model at half filling is investigated. The phases are characterized by the nature of the electronic and spin excitations. The frequency and…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…