Related papers: Effective three-band model for double perovskites
Using a slave boson representation of multi-band Hubbard models, we investigate a two-band model relevant to layered perovskites in the vicinity of half-filling. Beside the strong influence of the Hund's rule coupling, we obtain that the…
A full three-band model for the CuO$_{2}$ plane with inclusion of all essential interactions - Cu-O and O-O hopping, repulsion at the copper and oxygen and between them - is considered. A general procedure of the low-energy reduction of the…
We propose a canonical tranformation approach to the effective interaction $W_{eff}$ between two holes, based on the three-band Hubbard model but ready to include extra interactions as well. An effective two-body Hamiltonian can in…
We investigate the metal-insulator transition in the half-filled Hubbard model on a two-dimensional triangular lattice using both the Kotliar-Ruckenstein slave-boson technique, and exact numerical diagonalization of finite clusters.…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
We study the one-band Hubbard model at half filling with hopping asymmetry and its effective model at finite but large U up to the second order of tmix/U. Two variational wave functions, the resonating valence bond (RVB) wave function and…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…
We have investigated the electronic structure of polycrystalline Ca$_2$FeReO$_6$ using photoemission spectroscopy and band-structure calculations within the local-density approximation+$U$ (LDA+$U$) scheme. In valence-band photoemission…
In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the…
We investigate the metal-insulator transition in the layered Ruddelsden Popper series of strontium iridates Srn+1IrnO3n+1. Tight-binding models of t2g orbitals for n = 1, 2, and infinity are constructed, and changes in band dispersion due…
Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…
The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…
The two-dimensional layered perovskite Sr2IrO4 was proposed to be a spin-orbit Mott insulator, where the effect of Hubbard interaction is amplified on a narrow J_{eff} = 1/2 band due to strong spin-orbit coupling. On the other hand, the…
A systematic study of the electronic structure in perovskite manganites is presented. The effective Hamiltonian is derived by taking into account the degeneracy of $e_g$ orbitals and strong electron correlation in Mn ions. The spin and…
The phase-transition sequence of a ferroelectric perovskite such as BaTiO_3 can be simulated by computing the statistical mechanics of a first-principles derived effective Hamiltonian [Zhong, Vanderbilt and Rabe, Phys. Rev. Lett. 73, 1861…
We study transport properties of the half-filled two-dimensional (2D) Hubbard model with spatially varying interactions, where a pattern of interacting and non-interacting sites is formed. We use Determinantal Quantum Monte Carlo method to…
Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated…
Metal-insulator transitions in a three-component Falicov-Kimball model are investigated within the Kotliar-Ruckenstein slave boson mean-field approach. The model describes a mixture of two interacting fermion atom species loaded into an…
We start from an effective Hamiltonian for Ru ions in a square lattice, which includes the on-site interactions between t_2g orbitals derived from Coulomb repulsion, and a tetragonal crystal-field splitting. Using perturbation theory in the…
The five-band Hubbard model for a $d$ band with one electron per site is a model which has very interesting properties when the relevant ions are located at sites with high (e. g. cubic) symmetry. In that case, if the crystal field…