Related papers: Multisite versus multiorbital Coulomb correlations…
We study the second order finite temperature Mott transition point in the fully frustrated Hubbard model at half filling, within Dynamical Mean Field Theory. Using quantum Monte Carlo simulations we show the existence of a finite…
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices,…
We present a dynamical mean-field theory (DMFT) study of the charge and orbital correlations in finite-size La$_{0.5}$Ca$_{0.5}$MnO$_3$ (LCMO) nanoclusters. Upon nanostructuring LCMO to clusters of 3 nm diameter, the size reduction induces…
The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…
The correlation-driven Mott transition is commonly characterized by a drop in resistivity across the insulator-metal phase boundary; yet, the complex permittivity provides a deeper insight into the microscopic nature. We investigate the…
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…
The electronic states near the Fermi level of recently discovered superconductor Ba$_2$CuO$_{4-\delta}$ consist primarily of the Cu $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals. We investigate the electronic correlation effect and the orbital…
The Quantum Monte Carlo simulations of the ionic Hubbard model on a two-dimensional square lattice at half filling were performed. The method based on the direct-space, proposed by Suzuki and al., Hirsch and al., was used. Cycles of…
Experiments on layered materials call for a study of the influence of short-range spin correlations on the Mott transition. To this end, we solve the cluster dynamical mean-field equations for the Hubbard model on a plaquette with…
We study the binding of a holon to a doublon in a half-filled Hubbard model as the mechanism of the zero-temperature metal-insulator transition. In a spin polarized system and a non-bipartite lattice a single holon-doublon (HD) pair…
The exact numerical diagonalization and thermodynamics in an ensemble of small Hubbard clusters in the ground state and finite temperatures reveal intriguing insights into the nascent charge and spin pairings, Bose condensation and…
The effect of Coulomb correlations in the half-filled Hubbard model of the honeycomb lattice is studied within the dynamical cluster approximation (DCA) combined with exact diagonalization (ED) and continuous-time quantum Monte Carlo (QMC).…
Electron scattering Coulomb form factors for the single-particle quadrupole transitions in $p$-shell $^{10}$B nucleus have been studied. Core polarization effects are included through a microscopic theory that includes excitations from the…
We use determinant Quantum Monte Carlo simulations and exact diagonalization to explore insulating behavior in the Hubbard model with a bimodal distribution of randomly positioned local site energies. From the temperature dependence of the…
The p-n junction has provided the basis for the semiconductor-device industry. Investigations of p-n junctions based on Mott insulators is still in its infancy. Layered Mott insulators, such as the cuprates or other transition metal-oxides,…
Tools of quantum information theory offer a new perspective to characterize phases and phase transitions in interacting many-body quantum systems. The Hubbard model is the archetypal model of such systems and can explain rich phenomena of…
A detailed comparison of QMC/DMFT results for the non-isotropic two-band Hubbard model by Liebsch [Phys. Rev. B 70, 165103 (2004)] and C. Knecht, N. Bluemer, and P. G. J. van Dongen [cond-mat/0505106 (submitted to Phys. Rev. Lett.)] is…
We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…
We investigate the infinite-dimensional two-orbital Hubbard model at arbitrary band fillings. By means of the self-energy functional approach, we discuss the stability of the metallic state in the systems with same and different bandwidths.…