Variational state based on the Bethe ansatz solution and a correlated singlet liquid state in the one-dimensional t-J model

The one-dimensional t-J model is investigated by the variational Monte Carlo method. A variational wave function based on the Bethe ansatz solution is newly proposed, where the spin-charge separation is realized, and a long-range correlation factor of Jastrow-type is included. In most regions of the phase diagram, this wave function provides an excellent description of the ground-state properties characterized as a Tomonaga-Luttinger liquid; Both of the amplitude and exponent of correlation functions are correctly reproduced. For the spin-gap phase, another trial state of correlated singlet pairs with a Jastrow factor is introduced. This wave function shows generalized Luther-Emery liquid behavior, exhibiting enhanced superconducting correlations and exponential decay of the spin correlation function. Using these two variational wave functions, the whole phase diagram is determined. In addition, relations between the correlation exponent and variational parameters in the trial functions are derived.Comment: REVTeX 3.0, 27 pages. 7 figures available upon request ([email protected]). To be published in Phys. Rev. B 5

Formation of clusters in the ground state of the t−Jt-J model on a two leg ladder

We investigate the ground state properties of the $t-J$ model on a two leg ladder with anisotropic couplings ($t,\alpha=J/t$) along rungs and ($t',\alpha'=J'/t'$) along legs. We have implemented a cluster approach based on 4-site plaqettes. In the strong asymmetric cases $\alpha/\alpha'\ll 1$ and $\alpha'/\alpha\ll 1$ the ground state energy is well described by plaquette clusters with charges $Q=2,4$. The interaction between the clusters favours the condensation of plaquettes with maximal charge -- a signal for phase separation. The dominance of Q=2 plaquettes explains the emergence of tightly bound hole pairs. We have presented the numerical results of exact diagonalization to support our cluster approach.Comment: 11 pages, 9 figures, RevTex

Phase separation at all interaction strengths in the t-J model

We investigate the phase diagram of the two-dimensional t-J model using a recently developed Green's Function Monte Carlo method for lattice fermions. We use the technique to calculate exact ground-state energies of the model on large lattices. In contrast to many previous studies, we find the model phase separates for all values of J/t. In particular, it is unstable at the hole dopings and interaction strengths at which the model was thought to describe the cuprate superconductors.Comment: Revtex, 4 pages, 3 figures. Some minor changes were made to the text and figures, and some references were adde

Phase Separation of the Two-Dimensional t-J model

The boundary of phase separation of the two-dimensional t-J model is investigated by the power-Lanczos method and Maxwell construction. The method is similar to a variational approach and it determines the lower bound of the phase separation boundary with $J_c/t=0.6\pm 0.1$ in the limit $n_e\sim 1$. In the physical interesting regime of high T_c superconductors where $0.3<J/t<0.5$ there is no phase separation.Comment: LaTex 5 pages, 4 figure

Spin-triplet superconductivity in repulsive Hubbard models with disconnected Fermi surfaces: a case study on triangular and honeycomb lattices

We propose that spin-fluctuation-mediated spin-triplet superconductivity may be realized in repulsive Hubbard models with disconnected Fermi surfaces. The idea is confirmed for Hubbard models on triangular (dilute band filling) and honeycomb (near half-filling) lattices using fluctuation exchange approximation, where triplet pairing order parameter with f-wave symmetry is obtained. Possible relevance to real superconductors is suggested.Comment: 5 pages, 6 figures, RevTeX, uses epsf.sty and multicol.st

Green's Function Monte Carlo for Lattice Fermions: Application to the t-J Model

We develop a general numerical method to study the zero temperature properties of strongly correlated electron models on large lattices. The technique, which resembles Green's Function Monte Carlo, projects the ground state component from a trial wave function with no approximations. We use this method to determine the phase diagram of the two-dimensional t-J model, using the Maxwell construction to investigate electronic phase separation. The shell effects of fermions on finite-sized periodic lattices are minimized by keeping the number of electrons fixed at a closed-shell configuration and varying the size of the lattice. Results obtained for various electron numbers corresponding to different closed-shells indicate that the finite-size effects in our calculation are small. For any value of interaction strength, we find that there is always a value of the electron density above which the system can lower its energy by forming a two-component phase separated state. Our results are compared with other calculations on the t-J model. We find that the most accurate results are consistent with phase separation at all interaction strengths.Comment: 22 pages, 22 figure

The Phase Diagram of Correlated Electrons in a Lattice of Berry Molecules

A model for correlated electrons in a lattice with local additional spin--1 degrees of freedom inducing constrained hopping, is studied both in the low density limit and at quarter filling. We show that in both 1D and 2D two particles form a bound state even in presence of a repulsive U<U_c. A picture of a dilute Bose gas, leading to off-diagonal long range order (LRO) in 2D (quasi-LRO in 1D), is supported by quantitative calculations in 1D which allow for a determination of the phase diagram.Comment: 7 pages + 2 ps figures, published versio

Application of Gradient-Corrected Density Functional Theory to the Structures and Thermochemistries of \mbox{ScF}_3, \mbox{TiF}_4, \mbox{VF}_5, and \mbox{CrF}_6

Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides \mbox{ScF}_3, \mbox{TiF}_4, \mbox{VF}_5, and \mbox{CrF}_6. Both HF and the local-density-aproximation (LDA) yield excellent agreement with experimental bond lengths, while the B-LYP gradient-corrected density functional gives bond lengths $0.04-0.05$ \AA\ too long. An investigation of various combinations of exchange and correlation functionals shows that, for this series, the origin of this behavior lies in the Becke exchange functional. Much improved bond distances are found using the hybrid HF/DFT functional advocated by Becke. This approximation also leads to much improved thermochemistries. The LDA overestimates average bond energies in this series by $30-40$ kcal/mol, whereas the B-LYP functional overbinds by only $\sim8-12$ kcal/mol, and the hybrid HF/DFT method overbinds by only $\sim 2$ kcal/mol. The hybrid method predicts the octahedral isomer of \mbox{CrF}_6 to be more stable than the trigonal prismatic form by $14$ kcal/mol. Comparison of theoretical vibrational frequencies with experiment supports the assignment of an octahedral geometry.Comment: 18 pages, latex, 1 figure, Submitted to Journal of Chemical Physic

Finite-Temperature Properties across the Charge Ordering Transition -- Combined Bosonization, Renormalization Group, and Numerical Methods

We theoretically describe the charge ordering (CO) metal-insulator transition based on a quasi-one-dimensional extended Hubbard model, and investigate the finite temperature ($T$) properties across the transition temperature, $T_{\rm CO}$. In order to calculate $T$ dependence of physical quantities such as the spin susceptibility and the electrical resistivity, both above and below $T_{\rm CO}$, a theoretical scheme is developed which combines analytical methods with numerical calculations. We take advantage of the renormalization group equations derived from the effective bosonized Hamiltonian, where Lanczos exact diagonalization data are chosen as initial parameters, while the CO order parameter at finite-$T$ is determined by quantum Monte Carlo simulations. The results show that the spin susceptibility does not show a steep singularity at $T_{\rm CO}$, and it slightly increases compared to the case without CO because of the suppression of the spin velocity. In contrast, the resistivity exhibits a sudden increase at $T_{\rm CO}$, below which a characteristic $T$ dependence is observed. We also compare our results with experiments on molecular conductors as well as transition metal oxides showing CO.Comment: 9 pages, 8 figure