Related papers: Reduced density-matrix functionals applied to the …
A single-band Hubbard model with nearest and next-nearest neighbour hopping is studied for $d=1$, 2, 3, using both analytical and numerical techniques. In one dimension, saturated ferromagnetism is found above a critical value of $U$ for a…
We consider the antiferromagnetic gap for the half-filled two-dimensional (2D) Hubbard model (on a square lattice) at zero temperature in Hartree-Fock theory. It was conjectured by Hirsch in 1985 that this gap, $\Delta$, vanishes like…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Studying the electronic structure of defects in materials is an important subject in condensed matter physics. From a mathematical point of view, nonlinear mean-field models of localized defects in insulators are well understood. We present…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
A systematic study has been made on the metal-insulator (MI) transition of the doubly degenerate Hubbard model (DHM) in the paramagnetic ground state, by using the slave-boson mean-field theory which is equivalent to the Gutzwiller…
The magnetic properties and Mott transition of the half-filled Hubbard model on the 1/5 depleted square lattice with frustration is studied at zero temperature by the variational cluster approximation. The $(\pi,\pi)$ N\'eel ordering (AF)…
We derive an effective Hamiltonian for the ionic Hubbard model at half filling, extended to include nearest-neighbor repulsion. Using a spin-particle transformation, the effective model is mapped onto simple spin-1 models in two particular…
Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such data are ubiquitous. Due to the inherent constraints, densities do not live in a vector space and,…
We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
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…
Detailed analysis of the magnetic properties of the Hubbard model within dynamical mean-field theory (DMFT) is presented. Using a RPA-like decoupling of two-particle propagators we derive a universal form for susceptibilities, which…
We consider a strong coupling expansion for a two-band Hubbard model on two sites with nearly degenerate states. A comparative analysis is performed for different schemes of perturbation theory which are applicable to systems with nearly…
We studied ferromagnetism in the one-dimensional Hubbard model with doubly degenerate atomic orbitals by means of the density-matrix renormalization-group method and obtained the ground-state phase diagrams. It was found that ferromagnetism…
We consider density-density correlations in the one-dimensional Hubbard model at half filling. On intuitive grounds one might expect them to exhibit an exponential decay. However, as has been noted recently, this is not obvious from the…
The single-particle dynamics close to a metal-to-insulator transition induced by strong repulsive interaction between the electrons is investigated. The system is described by a half-filled Hubbard model which is treated by dynamic…
Following a recent work [Gal, Phys. Rev. A 64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree-Fock equations, the Hartree-Fock-Kohn-Sham equations, is presented, completing an integrated view of…
The Heisenberg antiferromagnet, which arises from the large $U$ Hubbard model, is investigated on the $C_{60}$ molecule and other fullerenes. The connectivity of $C_{60}$ leads to an exotic classical ground state with nontrivial topology.…
We study the Mott transition in Hubbard models with a degenerate band on different 3-dimensional lattices. While for a non-degenerate band only the half-filled system may exhibit a Mott transition, with degeneracy there can be a transition…