Quantum lattice fluctuations in a model electron-phonon system

An analytical approach, based on the unitary transformation method, has been developed to study the effect of quantum lattice fluctuations on the ground state of a model electron-phonon system. To study nonadiabatic case, the Green's function method is used to implement the perturbation treatment. The phase diagram and the density of states of fermions are obtained. We show that when electron-phonon coupling constant $\alpha^{2}/K$ decreases or phonon frequency $\omega_{\pi}$ increases the lattice dimerization and the gap in the fermion spectrum decrease gradually. At some critical value the system becomes gapless and the lattice dimerization disappears. The inverse-square-root singularity of the density of states at the gap edge in the adiabatic case disappears because of the nonadiabatic effect, which is consistent with the measurement of optical conductivity in quasi-one-dimensional systems.Comment: 9 pages, 4 ps figures include

Effect of quantum lattice fluctuations on the optical-absorption spectra of halogen-bridged mixed-valence transition-metal complexes

The effect of quantum lattice fluctuations on the optical-absorption spectra in the ground state of halogen-bridged mixed-valence transition-metal linear-chain complexes is studied by using a one-dimensional extended Peierls-Hubbard model. The nonadiabatic effects due to finite phonon frequency $\omega_{\pi}>0$ are treated through an energy-dependent electron-phonon scattering function $\delta(k^{\prime},k)$ introduced by means of an unitary transformation. The calculated optical-absorption spectra do not have the inverse-square-root singularity, but they have a peak above the gap edge and there exists a significant tail below the peak, which are consistent with the optical-absorption coefficient or the optical conductivity measurements of this material.Comment: 10 pages, 6 figure

Photoinduced infrared absorption of quasi-one-dimensional halogen-bridged binuclear transition-metal complexes

We investigate the optical conductivity of photogenerated solitons in quasi-one-dimensional halogen-bridged binuclear transition-metal MMX complexes with particular emphasis on a comparison among the three distinct groups: A_4_[Pt_2_(P_2_O_5_H_2_)_4_X]nH_2_O (X=Cl,Br,I; A=Na,K,NH_4_,...), Pt_2_(RCS_2_)_4_I (R=C_n_H_2n+1_) and Ni_2_(CH_3_CS_2_)_4_I, which exhibit a mixed-valent ground state with the X sublattice dimerized, that with the M_2_ sublattice dimerized and a Mott-Hubbard magnetic ground state, respectively. Soliton-induced absorption spectra for A_4_[Pt_2_(P_2_O_5_H_2_)_4_X]nH_2_O should split into two bands, while that for Pt_2_(RCS_2_)_4_I and Ni_2_(CH_3_CS_2_)_4_I should consist of a single band. The excitonic effect is significant in Ni_2_(CH_3_CS_2_)_4_I.Comment: 4 pages, 3 figure

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]

Novel Density-Wave States of Two-Band Peierls-Hubbard Chains

Based on a symmetry argument we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model, which covers various materials of interest such as halogen-bridged metal complexes and mixed-stack charge-transfer salts. We find out all the regular-density-wave solutions with an ordering vector $q=0$ or $q=\pi$. Changing band filling as well as electron-electron and electron-phonon interactions, we numerically inquire further into the ground-state phase diagram and the physical property of each state. The possibility of novel density-wave states appearing is argued.Comment: 10 pages, 6 PS figures, to appear in Phys. Lett.

Ground-state properties of a Peierls-Hubbard triangular prism

Motivated by recent chemical attempts at assembling halogen-bridged transition-metal complexes within a nanotube, we model and characterize a platinum-halide triangular prism in terms of a Peierls-Hubbard Hamiltonian. Based on a group-theoretical argument, we reveal a variety of valence arrangements, including heterogeneous or partially metallic charge-density-wave states. Quantum and thermal phase competitions are numerically demonstrated with particular emphasis on novel insulator-to-metal and insulator-to-insulator transitions under doping, the former of which is of the first order, while the latter of which is of the second order.Comment: 9 pages, 7 figures. to be published in J. Phys. Soc. Jpn. Vol. 79, No.

Pressure-induced phase transitions of halogen-bridged binuclear metal complexes R_4[Pt_2(P_2O_5H_2)_4X]nH_2O

Recent contrasting observations for halogen (X)-bridged binuclear platinum complexes R_4[Pt_2(P_2O_5H_2)_4X]nH_2O, that is, pressure-induced Peierls and reverse Peierls instabilities, are explained by finite-temperature Hartree-Fock calculations. It is demonstrated that increasing pressure transforms the initial charge-polarization state into a charge-density-wave state at high temperatures, whereas the charge-density-wave state oppositely declines with increasing pressure at low temperatures. We further predict that higher-pressure experiments should reveal successive phase transitions around room temperature.Comment: 5 pages, 4 figures embedded, to be published in Phys. Rev. B 64, September 1 (2001) Rapid Commu

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

Nonadiabatic effects in a generalized Jahn-Teller lattice model: heavy and light polarons, pairing and metal-insulator transition

The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The potential shows a crossover from two nonequivalent broad minima to a single narrow minimum corresponding to the level positions in the ground state. Generalized variational approach implies prominent nonadiabatic effects:(i) In the limit of the symmetric E-e Jahn- Teller situation they cause transition between the regime of the predominantly one-level "heavy" polaron and a "light" polaron oscillating between the levels due to phonon assistance with almost vanishing polaron displacement. It implies enhancement of the electron transfer due to decrease of the "heavy" polaron mass (undressing) at the point of the transition. Pairing of "light" polarons due to exchange of virtual phonons occurs. Continuous transition to new energy ground state close to the transition from "heavy" polaron phase to "light" (bi)polaron phase occurs. In the "heavy" phase, there occurs anomalous (anharmonic) enhancements of quantum fluctuations of the phonon coordinate, momentum and their product as functions of the effective coupling. (ii) Dependence of the polaron mass on the optical phonon frequency appears.(iii) Rabi oscillations significantly enhance quantum shift of the insulator-metal transition line to higher values of the critical effective e-ph coupling supporting so the metallic phase. In the E-e JT case, insulator-metal transition coincide with the transition between the "heavy" and the "light" (bi)polaron phase at certain (strong) effective e-ph interaction.Comment: Paper in LaTex format (file jtseptx.tex) and 9 GIF-figures (ppic_1.gif,...ppic_9.gif

Soliton excitations in halogen-bridged mixed-valence binuclear metal complexes

Motivated by recent stimulative observations in halogen (X)-bridged binuclear transition-metal (M) complexes, which are referred to as MMX chains, we study solitons in a one-dimensional three-quarter-filled charge-density-wave system with both intrasite and intersite electron-lattice couplings. Two distinct ground states of MMX chains are reproduced and the soliton excitations on them are compared. In the weak-coupling region, all the solitons are degenerate to each other and are uniquely scaled by the band gap, whereas in the strong-coupling region, they behave differently deviating from the scenario in the continuum limit. The soliton masses are calculated and compared with those for conventional mononuclear MX chains.Comment: 9 pages, 10 figures embedded, to be published in J. Phys. Soc. Jpn. 71, No. 1 (2002