Improved Mean-Field Scheme for the Hubbard Model

Ground state energies and on-site density-density correlations are calculated for the 1-D Hubbard model using a linear combination of the Hubbard projection operators. The mean-field coefficients in the resulting linearized Equations of Motion (EOM) depend on both one-particle static expectation values as well as static two-particle correlations. To test the model, the one particle expectation values are determined self-consistently while using Lanczos determined values for the two particle correlation terms. Ground state energies and on-site density-density correlations are then compared as a function of $U$ to the corresponding Lanczos values on a 12 site Hubbard chain for 1/2 and 5/12 fillings. To further demonstrate the validity of the technique, the static correlation functions are also calculated using a similar EOM approach, which ignores the effective vertex corrections for this problem, and compares those results as well for a 1/2 filled chain. These results show marked improvement over standard mean-field techniques.Comment: 10 pages, 3 figures, text and figures as one postscript file -- does not need to be "TeX-ed". LA-UR-94-294

Photoinduced charge separation in Q1D heterojunction materials: Evidence for electron-hole pair separation in mixed-halide MXMX solids

Resonance Raman experiments on doped and photoexcited single crystals of mixed-halide $MX$ complexes ($M$=Pt; $X$=Cl,Br) clearly indicate charge separation: electron polarons preferentially locate on PtBr segments while hole polarons are trapped within PtCl segments. This polaron selectivity, potentially very useful for device applications, is demonstrated theoretically using a discrete, 3/4-filled, two-band, tight-binding, extended Peierls-Hubbard model. Strong hybridization of the PtCl and PtBr electronic bands is the driving force for separation.Comment: n LaTeX, figures available by mail from JTG ([email protected]

Pressure Tuning of the Charge Density Wave in the Halogen-Bridged Transition-Metal (MX) Solid Pt2Br6(NH3)4Pt_2Br_6(NH_3)_4

We report the pressure dependence up to 95 kbar of Raman active stretching modes in the quasi-one-dimensional MX chain solid $Pt_2Br_6(NH_3)_4$. The data indicate that a predicted pressure-induced insulator-to-metal transition does not occur, but are consistent with the solid undergoing either a three-dimensional structural distortion, or a transition from a charge-density wave to another broken-symmetry ground state. We show that such a transition cacan be well-modeled within a Peierls-Hubbard Hamiltonian. 1993 PACS: 71.30.+h, 71.45.Lr, 75.30.Fv, 78.30.-j, 81.40.VwComment: 4 pages, ReVTeX 3.0, figures available from the authors on request (Gary Kanner, [email protected]), to be published in Phys Rev B Rapid Commun, REVISION: minor typos corrected, LA-UR-94-246

Quantum Breathers in a Nonlinear Lattice

We study nonlinear phonon excitations in a one-dimensional quantum nonlinear lattice model using numerical exact diagonalization. We find that multi-phonon bound states exist as eigenstates which are natural counterparts of breather solutions of classical nonlinear systems. In a translationally invariant system, these quantum breather states form particle-like bands and are characterized by a finite correlation length. The dynamic structure factor has significant intensity for the breather states, with a corresponding quenching of the neighboring bands of multi-phonon extended states.Comment: 4 pages, RevTex, 4 postscript figures, Physical Relview Letters (in press

Accounting for both electron--lattice and electron--electron coupling in conjugated polymers: minimum total energy calculations on the Hubbard--Peierls hamiltonian

Minimum total energy calculations, which account for both electron--lattice and electron--electron interactions in conjugated polymers are performed for chains with up to eight carbon atoms. These calculations are motivated in part by recent experimental results on the spectroscopy of polyenes and conjugated polymers and shed light on the longstanding question of the relative importance of electron--lattice vs. electron--electron interactions in determining the properties of these systems.Comment: 6 pages, Plain TeX, FRL-PSD-93GR

Signatures of Stripe Phases in Hole Doped La2NiO4La_2NiO_4

We study nickelate-centered and oxygen-centered stripe phases in doped La$_{2}$NiO$_{4}$ materials. We use an inhomogeneous Hartree-Fock and random-phase approximation approach including both electron-electron and electron-lattice(e-l) coupling for a layer of La$_{2}$NiO$_{4}$. We find that whether the ground state after commensurate hole doping comprises Ni-centered or O-centered charge-localized stripes depends sensitively on the e-l interaction. With increasing e-l interaction strength, a continuous transition from an O-centered stripe phase to a Ni-centered one is found. Various low- and high-energy signatures of these two kinds of stripe phases are predicted, which can clearly distinguish them. These signatures reflect the strongly correlated spin-charge-lattice features in the vicinity of Ni-centered or O-centered stripe domains. The importance of e-l interaction for recent experiments on stripe phases is discussed.Comment: 11 pages, 12 figures, to appear in Phys.Rev.B(July 1,1998

Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo

We develop and test Quantum Monte Carlo algorithms which use a``twist'' or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the thermodynamic limit than periodic boundary conditions for properties involving the kinetic energy with the same computational complexity. We determine exponents for the rate of convergence to the thermodynamic limit for the components of the energy of coulomb systems. We show results with twist averaged variational Monte Carlo on free particles, the Stoner model and the electron gas using Hartree-Fock, Slater-Jastrow, three-body and backflow wavefunction. We also discuss the use of twist averaging in the grand canonical ensemble, and numerical methods to accomplish the twist averaging.Comment: 8 figures, 12 page