Related papers: Ab initio Derivation of Low-Energy Model for $\kap…
The phase diagrams of quasi two-dimensional organic superconductors display a plethora of fundamental phenomena associated with strong electron correlations, such as unconventional superconductivity, metal-insulator transitions, frustrated…
These lecture notes introduce some simple effective Hamiltonians (also known as semi-empirical models) that have widespread applications to solid state and molecular systems. They are aimed as an introduction to a beginning graduate…
We formulate a method of deriving effective low-energy Hamiltonian for nonperiodic systems such as interfaces for strongly correlated electron systems by extending conventional multi-scale $\textit{ab initio}$ scheme for correlated…
Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…
An essential ingredient in many model Hamiltonians, such as the Hubbard model, is the effective electron-electron interaction $U$, which enters as matrix elements in some localized basis. These matrix elements provide the necessary…
Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion $U$ on the transition-metal cation, and charge-transfer insulators, where the gap is…
Spin fluctuation-induced superconductivity in two-dimensional organic compounds such as \kappa-(ET)_2-X is investigated by using a simplified dimer Hubbard model with right-angled isosceles triangular lattice (transfer matrices -\tau,…
The families of organic charge-transfer salts $\kappa$-(BEDT-TTF)$_2X$ and $\kappa$-(BETS)$_2X$ have proven to serve as a powerful playground for the investigation of the physics of frustrated Mott insulators. These materials have been…
Recent investigations of the magnetic properties and the discovery of superconductivity in quasi-one-dimensional triangular lattice organic charge-transfer solids have indicated the severe limitations of the effective 1/2-filled band…
Using first-principles electronic structure calculations based on the Nth order muffin tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for CuTe2O5. Our study reveals that this compound is a 2D coupled…
The dynamics of charge carriers close to the Mott transition is explored theoretically and experimentally in the quasi two-dimensional organic charge-transfer salt $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br$_x$Cl$_{1-x}$, with varying Br…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
The two-dimensional Hubbard model on the anisotropic triangular lattice, with two different hopping amplitudes $t$ and $t^\prime$, is relevant to describe the low-energy physics of $\kappa$-(ET)$_2$X, a family of organic salts. The…
The electrodynamic response of organic spin liquids with highly-frustrated triangular lattices has been measured in a wide energy range. While the overall optical spectra of these Mott insulators are governed by transitions between the…
The electronic properties of Mott insulators realized in (111) bilayers of perovskite transition-metal oxides are studied. The low-energy effective Hamiltonians for such Mott insulators are derived in the presence of a strong spin-orbit…
Three-types (three-band, two-band and one-band) of effective Hamiltonians for the HgBa$_2$CuO$_4$ and three-band effective Hamiltonian for La$_2$CuO$_4$ are derived beyond the level of the constrained-GW approximation combined with the…
Understanding physics of high-$T_c$ cuprate superconductors remains one of the important problems in materials science. Though a number of diverse theories argue about the superconductivity and competing orders, ab initio and quantitative…
We consider the orbitally degenerate 3-band Hubbard model with on-site interactions which favor low spin and low orbital angular momentum using standard second order perturbation theory in the large Hubbard-U limit. At even integer filling…
We theoretically study the competition among different electronic phases in molecular conductors $\kappa$-(BEDT-TTF)$_2$X. The ground-state properties of a 3/4-filled extended Hubbard model with the $\kappa$-type geometry are investigated…
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model…