Related papers: SiC(0001): a surface Mott-Hubbard insulator
We propose a new mechanism for the paramagnetic metal-insulator transition in the layered perovskite Ca$_{2-x}$Sr$_{x}$RuO$_{4}$ (0<x<0.2). The LDA+U approach including spin-orbit coupling is used to calculate the electronic structures. In…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
Recently, above-room temperature superconductivity was reported in the Cu doped lead apatite Pb$_{10-x}$Cu$_x$(PO4)$_6$O, dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4…
Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement…
We present well-controlled results on the metal to insulator transition (MIT) within the paramagnetic solution of the dynamical cluster approximation (DCA) in the two-dimensional Hubbard model at half-filling. In the strong coupling regime,…
We investigate states on the surface of strong and weak topological insulators and superconductors that have been gapped by a symmetry breaking term. The surface of a strong 3D topological insulator gapped by a magnetic material is well…
The combination of strong spin-orbit coupling and Coulomb interactions makes the $5d$ iridates a unique platform for realizing novel correlated electronic states. Here, utilizing infrared spectroscopy, we demonstrate that a robust Mott…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…
The ground state properties of a paramagnetic Mott insulator are investigated in the presence of an external electrical field using the inhomogeneous Gutzwiller approximation for a single band Hubbard model in a slab geometry. The metal…
The exact diagonalization and the variational cluster approximation (VCA) are used to study the nature of a novel Mott insulator induced by a strong spin-orbit coupling for a two-dimensional three-band Hubbard model consisting of the…
Based on exact diagonalization results for small clusters we discuss the effect of inter-site Coulomb repulsion in Mott-Hubbard or charge transfer insulators. Whereas the exchange constant J for direct exchange is substantially enhanced by…
We report a detailed study of a model Hamiltonian which exhibits a rich interplay of geometrical spin frustration, strong electronic correlations, and charge ordering. The character of the insulating phase depends on the magnitude of…
We study the electronic structure of the doped paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model. Throughout we use the moderately high temperature T=0.33t, where the spin correlation…
We study $d$-wave superconductivity(SC) in the Hubbard model on the isotropic triangular lattice described by the hopping parameter $t$ and on-site Coulomb repulsion $U$ at zero temperature and half-filling using the variational cluster…
While the phase diagrams of the one- and multi-orbital Hubbard model have been well studied, the physics of real Mott insulators is often much richer, material dependent, and poorly understood. In the prototype Mott insulator…
The one-third monolayer Sn layer on Si(111) has long been considered a benchmark system for exploring two-dimensional Mott physics, owing to its narrow bandwidth and sizable on-site Coulomb repulsion. Previous experiments suggested the…
Superconductivity was recently observed in boron-doped ($\sqrt{3}\times\sqrt{3}$)Sn/Si(111). The material can be described by an extended Hubbard model on a triangular lattice. Here, we use the random-phase approximation to investigate the…
Two-dimensional (2D) atom lattices provide model setups for Coulomb correlations inducing competing ground states, partly with topological character. Hexagonal SiC(0001) is an intriguing wide-gap substrate, spectroscopically separated from…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
Identifying materials hosting an excitonic insulator ground state has been one of the major pursuits in condensed matter physics in recent years. Promising candidates in transition metal chalcogenide compounds (TMC), including…