Related papers: LDA+DMFT study for $La_{1-x}Sr_{x}TiO_{3}$
We present parameter-free LDA+DMFT results for the many-particle density of states of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but em not on the verge of a metal-insulator transition. In…
The Sn/Si(111)-({\sqrt}3{\times}{\sqrt}3)R30{\deg} surface, a 2D Mott insulator, has long been predicted and then found experimetally to metallize and even turn superconducting upon boron doping. In order to clarify the structural,…
We present a framework to characterize Mott insulating phases within the interacting one-body picture, focusing on the Hubbard diamond chain featuring both Hubbard interactions and spin-orbit coupling simulated within cellular dynamical…
The LDA+U method is widely used to study the properties of realistic solids with strong electron correlations. One of its main shortcomings is that it does not provide direct access to the temperature dependence of material properties such…
We develop an exact generalized Bogoliubov transformation for the spin 3/2 Hubbard model with large anti-Hunds rule coupling near half filling. Since our transformation is unitary, we can thereafter employ standard approximate mean field…
A Mott insulator sometimes induces unconventional superconductivity in its neighbors when doped and/or pressurized. Because the phase diagram should be strongly related to the microscopic mechanism of the superconductivity, it is important…
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
We characterize the low-energy physics of the two-orbital Hubbard model in the orbital-selective Mott phase, in which one band is metallic and the other insulating. Using dynamical mean-field theory with the numerical renormalization group…
We investigate the dynamical spin and charge structure factors and the one-particle spectral function of the one-dimensional extended Hubbard model at half band-filling using the dynamical density-matrix renormalization group method. The…
Electronic structure has been studied in lightly electron doped correlated spin-orbit insulator Sr$_2$IrO$_4$ by angle-resolved photoelectron spectroscopy. We have observed coexistence of the lower Hubbard band and the in-gap band, the…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…
We extend previous studies on orbital-selective Mott transitions in the paramagnetic state of the half-filled degenerate two-band Hubbard model to the general doped case, using a high-precision quantum Monte Carlo dynamical mean-field…
Photodoped states are widely observed in laser-excited Mott insulators, in which charge excitations are quickly created and can exist beyond the duration of the external driving. Despite the fruitful experimental explorations, theoretical…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
We report density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates. Using linear-response approach developed in the framework of the linear muffin-tin-orbital method the phonon…
The electronic structure of VO$_2$ is studied in the frameworks of local density approximation (LDA) and LDA+$U$ to give a quantitative description of the metal-insulator (MI) transition in this system. It is found that, both structural…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…