Random phase approximation for multi-band Hubbard models

We derive the random-phase approximation for spin excitations in general multi-band Hubbard models, starting from a collinear ferromagnetic Hartree-Fock ground state. The results are compared with those of a recently introduced variational many-body approach to spin-waves in itinerant ferromagnets. As we exemplify for Hubbard models with one and two bands, the two approaches lead to qualitatively different results. The discrepancies can be traced back to the fact that the Hartree-Fock theory fails to describe properly the local moments which naturally arise in a correlated-electron theory.Comment: 25 pages, 2 figure

Influence of Spin Wave Excitations on the Ferromagnetic Phase Diagram in the Hubbard-Model

The subject of the present paper is the theoretical description of collective electronic excitations, i.e. spin waves, in the Hubbard-model. Starting with the widely used Random-Phase-Approximation, which combines Hartree-Fock theory with the summation of the two-particle ladder, we extend the theory to a more sophisticated single particle approximation, namely the Spectral-Density-Ansatz. Doing so we have to introduce a `screened` Coulomb-interaction rather than the bare Hubbard-interaction in order to obtain physically reasonable spinwave dispersions. The discussion following the technical procedure shows that comparison of standard RPA with our new approximation reduces the occurrence of a ferromagnetic phase further with respect to the phase-diagrams delivered by the single particle theories.Comment: 8 pages, 9 figures, RevTex4, accepted for publication in Phys. Rev.

Slave-Boson Mean-Field Theory of the Antiferromagnetic State in the Doubly Degenerate Hubbard Model - the Half-Filled Case -

The antiferromagnetic ground state of the half-filled Hubbard model with the doubly degenerate orbital has been studied by using the slave-boson mean-field theory which was previously proposed by the present author. Numerical calculations for the simple cubic model have shown that the metal-insulator transition does not take place except at the vanishing interaction point, in strong contrast with its paramagnetic solution. The energy gap in the density of states of the antiferromagnetic insulator is much reduced by the effect of electron correlation. The exchange interaction $J$ plays an important role in the antiferromagnetism: although for $J = 0$ the sublattice magnetic moment $m$ in our theory is fairly smaller than $m_{HFA}$ obtained in the Hartree-Fock approximation, $m$ for $J/U > 0.2$ ($U$: the Coulomb interaction) is increased to become comparable to $m_{HFA}$. Surprisingly, the antiferromagnetic state is easily destroyed if a small, negative exchange interaction ($J/U < -0.05$) is introduced.Comment: Latex 18 pages, 12 figures available on request to [email protected] Note: published in Phys. Rev. B with some minor modification

Inhomogeneous Gutzwiller approximation with random phase fluctuations for the Hubbard model

We present a detailed study of the time-dependent Gutzwiller approximation for the Hubbard model. The formalism, labelled GA+RPA, allows us to compute random-phase approximation-like (RPA) fluctuations on top of the Gutzwiller approximation (GA). No restrictions are imposed on the charge and spin configurations which makes the method suitable for the calculation of linear excitations around symmetry-broken solutions. Well-behaved sum rules are obeyed as in the Hartree-Fock (HF) plus RPA approach. Analytical results for a two-site model and numerical results for charge-charge and current-current dynamical correlation functions in one and two dimensions are compared with exact and HF+RPA results, supporting the much better performance of GA+RPA with respect to conventional HF+RPA theory.Comment: 14 pages, 6 figure

A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models

We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and inter-orbitals, intra-site exchange interaction and energy differences between orbitals. Based on our framework, we point out possible ways to investigate various phase transitions such as metal-insulator, magnetic and orbital order-disorder transitions without the minus sign problem. As an application, a two-band model is investigated by the projection QMC method and the ground state properties of this model are presented.Comment: 10 pages LaTeX including 2 PS figures, to appear in J.Phys.Soc.Jp

Exact analytic results for the Gutzwiller wave function with finite magnetization

We present analytic results for ground-state properties of Hubbard-type models in terms of the Gutzwiller variational wave function with non-zero values of the magnetization m. In dimension D=1 approximation-free evaluations are made possible by appropriate canonical transformations and an analysis of Umklapp processes. We calculate the double occupation and the momentum distribution, as well as its discontinuity at the Fermi surface, for arbitrary values of the interaction parameter g, density n, and magnetization m. These quantities determine the expectation value of the one-dimensional Hubbard Hamiltonian for any symmetric, monotonically increasing dispersion epsilon_k. In particular for nearest-neighbor hopping and densities away from half filling the Gutzwiller wave function is found to predict ferromagnetic behavior for sufficiently large interaction U.Comment: REVTeX 4, 32 pages, 8 figure

The Metal-Insulator Transition in the Doubly Degenerate Hubbard Model

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 approximation (GA). For the case of infinite electron-electron interactions, we obtain the analytic solution, which becomes exact in the limit of infinite spatial dimension. On the contrary, the finite-interaction case is investigated by numerical methods with the use of the simple-cubic model with the nearest-neighbor hopping. The mass-enhancement factor, $Z$, is shown to increase divergently as one approaches the integer fillings ($N = 1, 2, 3$), at which the MI transition takes place, $N$ being the total number of electrons. The calculated $N$ dependence of $Z$ is compared with the observed specific-heat coefficient, $\gamma$, of $Sr_{1-x}La_xTiO_3$ which is reported to significantly increase as $x$ approaches unity.Comment: Latex 16 pages, 10 ps figures included, published in J. Phys. Soc. Jpn. with some minor modifications. ([email protected]

Phase diagram of orbital-selective Mott transitions at finite temperatures

Mott transitions in the two-orbital Hubbard model with different bandwidths are investigated at finite temperatures. By means of the self-energy functional approach, we discuss the stability of the intermediate phase with one orbital localized and the other itinerant, which is caused by the orbital-selective Mott transition (OSMT). It is shown that the OSMT realizes two different coexistence regions at finite temperatures in accordance with the recent results of Liebsch. We further find that the particularly interesting behavior emerges around the special condition $U=U'$ and J=0, which includes a new type of the coexistence region with three distinct states. By systematically changing the Hund coupling, we establish the global phase diagram to elucidate the key role played by the Hund coupling on the Mott transitions.Comment: 4 pages, 6 figure

Formation of heavy quasiparticle state in two-band Hubbard model

A realization of heavy fermion state is investigated on the basis of two-band Hubbard model. By means of the slave-boson mean-field approximation, it is shown that for the intermediate electron density, n_e=1.5, the inter-band Coulomb repulsion U strongly emphasizes initially small difference between bands, and easily stabilizes integral valence in the lower band. As a result, a strong renormalization takes place in the lower band and the mixing strength between two bands. It gives rise to a sharp peak at the Fermi level in the quasiparticle density of states, as that obtained in the periodic Anderson model. In contrast to a simple insight that the Hund's-rule coupling J reduces the characteristic energy, it turns out to be almost irrelevant to the renormalization for J<U. The required conditions are suitable for LiV_2O_4, the first observed heavy fermion compound in transition metal oxide.Comment: 5 pages, 4 figures, to be published in Phys. Rev.