Related papers: LDA+DMFT study for $La_{1-x}Sr_{x}TiO_{3}$
Focusing on La_{2-x}Sr_{x}CuO_{4}, we study the stripe structure by the self-consistent mean-field theory of the Hubbard model. By introducing the realistic Fermi surface topology, the SDW-gapped insulator is changed to metallic. The…
Doping and strain dependences of the electronic structure of the CuO6-octahedra layer within LDA+GTB method in the frameworks of six-band p-d model are calculated. Band structure and Fermi surface of the quasiparticle excitations in the…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
In the Mott-Hubbard insulators YTiO3 and SmTiO3 we study optical excitations from the lower to the upper Hubbard band, d^1d^1 -> d^0d^2. The multi-peak structure observed in the optical conductivity reflects the multiplet structure of the…
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…
We present a detailed calculation of the electronic structure of SrVO$_{3}$ based on the GW+DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as…
We study the electronic state of the doped Mott-Hubbard insulator within Dynamical Mean Field Theory. The evolution of the finite temperature spectral functions as a function of doping show large redistributions of spectral weight in both…
Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…
Strongly-correlated systems in non-Hermitian models are an emergent area of research. Here we consider a non-Hermitian Hubbard model, where the single-particle hopping amplitudes on the lattice are not reciprocal, and provide exact…
We studied the electronic structure of $\beta$-Li$_2$IrO$_3$ insulator within the density-functional theory using the generalized gradient approximation with taking into account strong Coulomb correlations in the framework of the fully…
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…
The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca$_{2-x}$Sr$_x$RuO$_4$ and…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
We study a multi-band Hubbard model in its orbital selective Mott phase, in which localized electrons in a narrow band coexist with itinerant electrons in a wide band. The low-energy physics of this phase is shown to be closely related to…
In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
We use the density-matrix renormalization group method to investigate ground-state and dynamic properties of the one-dimensional Bose-Hubbard model, the effective model of ultracold bosonic atoms in an optical lattice. For fixed maximum…
YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to…
We report a systematic study of the transition from a band insulator (BI) to a Mott insulator (MI) in a one-dimensional Hubbard model at half-filling with an on-site Coulomb interaction U and an alternating periodic site potential V. We…