The density matrix renormalization group method is used to investigate the spin-Peierls transition for Heisenberg spins coupled to quantized phonons. We use a phonon spectrum that interpolates between a gapped, dispersionless (Einstein) limit to a gapless, dispersive (Debye) limit. A variety of theoretical probes are used to determine the quantum phase transition, including energy gap crossing, a finite size scaling analysis, bond order auto-correlation functions, and bipartite quantum entanglement. All these probes indicate that in the antiadiabatic phonon limit a quantum phase transition of the Berezinskii-Kosterlitz-Thouless type is observed at a non-zero spin-phonon coupling, $g_{\text c}$. An extrapolation from the Einstein limit to the Debye limit is accompanied by an increase in $g_{\text c}$ for a fixed optical ($q=π$) phonon gap. We therefore conclude that the dimerized ground state is more unstable with respect to Debye phonons, with the introduction of phonon dispersion renormalizing the effective spin-lattice coupling for the Peierls-active mode. We also show that the staggered spin-spin and phonon displacement order parameters are unreliable means of determining the transition.
The density matrix renormalization group method is used to investigate the Peierls transition for the extended Hubbard model coupled to quantized phonons. Following our earlier work on spin-Peierls systems, we use a phonon spectrum that interpolates between a gapped, dispersionless (Einstein) limit to a gapless, dispersive (Debye) limit to investigate the entire frequency range. A variety of theoretical probes are used to determine the quantum phase transition, including energy gap crossing, a finite size scaling analysis, and bipartite quantum entanglement. All these probes indicate that a tr…
We use the density matrix renormalization group method to investigate the role of longitudinal quantized phonons on the Peierls transition in the spin-Peierls model. For both the XY and Heisenberg spin-Peierls model we show that the staggered phonon order parameter scales as $\sqrtλ$ (and the dimerized bond order scales as $λ$) as $λ\to 0$ (where $λ$ is the electron-phonon interaction). This result is true for both linear and cyclic chains. Thus, we conclude that the Peierls transition occurs at $λ=0$ in these models. Moreover, for the XY spin-Peierls model we show that the quantum predictions…
We propose a relevant lattice distortion to stabilize the spin-Peierls state in CeRu2Al10, compatible with the 27Al-NQR spectra and the neutron diffraction patterns on the assumption that Al atoms at Al(1) to Al(4) sites displace toward their respective neighboring Ce ions below T0 = 27 K, leaving Ce, Ru, and Al at Al(5) immobile. Due to a resulting regular lattice distortion the assembly of one-dimensional spin-Peierls order on each zigzag chain along the c-axis predicted by the author becomes a three-dimensional order with Q = (0, 0, 1), where bonds connecting dimerized pair of Ce ions form …
The electronic properties of quarter-filled organic materials showing spin-Peierls transition are investigated theoretically. By studying the one-dimensional extended Peierls-Hubbard model analytically as well as numerically, we find that there is a competition between two different spin-Peierls states due to the tetramized lattice distortion in the strongly correlated regime. One is accompanied by lattice dimerization which can be interpreted as a spontaneous Mott insulator, while the other shows the existence of charge order of Wigner crystal-type. Results of numerical density matrix renorma…
The effects of magnetic and non-magnetic impurities in spin-Peierls systems are investigated allowing for lattice relaxation and quantum fluctuations. We show that, in isolated chains, strong bonds form next to impurities, leading to the appearance of magneto-elastic solitons. Generically, these solitonic excitations do not bind to impurities. However, interchain elastic coupling produces an attractive potential at the impurity site which can lead to the formation of bound states. In addition, we predict that small enough chain segments do not carry magnetic moments at the ends.
We report an investigation of charge, spin and lattice effects in the spin-Peierls state of the organic compound MEM(TCNQ)$_2$. The 16.5 GHz dielectric function along the chain axis shows an enhancement below the spin-Peierls transition temperature near 18 K consistent with the charge coupling to the elastic strain involved in the transition. The velocity of two elastic modes perpendicular to the chain axis presents anomalies at the transition which can be explained with a Landau free energy model including a linear-quadratic coupling energy term between the appropriate elastic strain $e$ and …
We investigate the exotic Peierls state in the one-dimensional organic compound (EDO-TTF)_{2}X, wherein the Peierls transition is accompanied by the bending of molecules and also by a fourfold periodic array of charge disproportionation along the one-dimensional chain. Such a Peierls state, wherein the interplay between the electron correlation and the electron-phonon interaction takes an important role, is examined based on an extended Peierls-Holstein-Hubbard model that includes the alternation of the elastic energies for both the lattice distortion and the molecular deformation. The model r…
In this sturdy, we determine the roles of two successive phase transitions in the new spin-Peierls system TiOBr by electron and synchrotron X-ray diffraction analyses. Results show an incommensurate superstructure along the h- and k-directions between Tc1=27K and Tc2=47K, and a twofold superstructure which is related to a spin-Peierls lattice distortion below Tc1. The diffuse scattering observed above Tc2 indicates that a structural correlation develops at a high temperature. We conclude that Tc2 is a second-order lock-in temperature, which is related to the spin-Peierls lattice distortion wit…
We investigate the Peierls transition in the one-dimensional Peierls-Hubbard model at half filling in the adiabatic approximation for the lattice. Depending on the value of the electron-lattice coupling constant g the equilibrium dimerization can be either enhanced or suppressed by the Hubbard interaction U. Applying second order perturbation theory we determine the critical value g_c = 0.689348 below which the Hubbard interaction enhances the dimerization.
As a generic model describing quasi-one-dimensional Mott and Peierls insulators, we investigate the Holstein-Hubbard model for half-filled bands using numerical techniques. Combining Lanczos diagonalization with Chebyshev moment expansion we calculate exactly the photoemission and inverse photoemission spectra and use these to establish the phase diagram of the model. While polaronic features emerge only at strong electron-phonon couplings, pronounced phonon signatures, such as multi-quanta band states, can be found in the Mott insulating regime as well. In order to corroborate the Mott to Pei…
As a simple model for spin-Peierls systems we study a frustrated Heisenberg chain coupled to optical phonons. In view of the anorganic spin-Peierls compound CuGeO3 we consider two different mechanisms of spin-phonon coupling. Combining variational concepts in the adiabatic regime and perturbation theory in the anti-adiabatic regime we derive effective spin Hamiltonians which cover the dynamical effect of phonons in an approximate way. Ground-state phase diagrams of these models are determined, and the effect of frustration is discussed. Comparing the properties of the ground state and of low-l…
It has been suggested that the metal-insulator transitions in a number of spinel materials with partially-filled t_2g d-orbitals can be explained as orbitally-driven Peierls instabilities. Motivated by these suggestions, we examine theoretically the possibility of formation of such orbitally-driven states within a simplified theoretical model, a two-dimensional checkerboard lattice with two directional metal orbitals per atomic site. We include orbital ordering and inter-atom electron-phonon interactions self-consistently within a semi-classical approximation, and onsite intra- and inter-orbit…
The effect of the electron-electron (e-e) interaction on the Peierls lattice distortions due to the electron-lattice (e-l) interaction is studied in the two-dimensional Peierls-Hubbard model, treating the fluctuation of e-e interaction around the Hartree-Fock solution within the 2nd order perturbation theory. In our previous work, using the Hartree-Fock approximation, we found multimode Peierls lattice distortions with wave vectors, the nesting vector $\mathbf{Q}$ and those parallel to it, are not affected by an e-e interaction if it is weak compared with the e-l coupling. The phase transition…
The interplay of charge, spin and lattice degrees of freedom is studied for quasi-one-dimensional electron and spin systems coupled to quantum phonons. Special emphasis is put on the influence of the lattice dynamics on the Peierls transition. Using exact diagonalization techniques the ground-state and spectral properties of the Holstein model of spinless fermions and of a frustrated Heisenberg model with magneto-elastic coupling are analyzed on finite chains. In the non-adiabatic regime a (T=0) quantum phase transition from a gapless Luttinger-liquid/spin-fluid state to a gapped dimerized pha…
We use the Momentum Average approximation together with perturbative approaches, in the appropriate limits, to study the single polaron physics on a perovskite lattice inspired by BaBiO3. We investigate electron-phonon coupling of the Peierls type whereby the motion of ions modulates the values of the hopping integrals between sites, and show that it cannot be mapped onto the simpler one-band Holstein model in the whole parameter space. This is because the dispersion of the Peierls polaron has sharp transitions where the ground-state momentum jumps between high-symmetry points in the Brillouin…
In the highly frustrated pyrochlore magnet spins form a lattice of corner sharing tetrahedra. We show that the tetrahedral ``molecule'' at the heart of this structure undergoes a Jahn-Teller distortion when lattice motion is coupled to the antiferromagnetism. We extend this analysis to the full pyrochlore lattice by means of Landau theory and argue that it should exhibit spin-Peierls phases with bond order but no spin order. We find a range of Neel phases, with collinear, coplanar and noncoplanar order. While collinear Neel phases are easiest to generate microscopically, we also exhibit an int…
The thermodynamic and spectral properties of electrons coupled to quantum phonons are studied within the spinless Holstein model. Using quantum Monte Carlo simulations, we obtain accurate results for the specific heat and the compressibility, covering the entire range of electron-phonon couplings and phonon frequencies. To this end, we derive an efficient estimator for the specific heat using the properties of the perturbation expansion. This allows us to quantitatively test the predictions of Tomonaga-Luttinger liquid theory as well as the widely used adiabatic approximation for low phonon fr…
In the spin-Peierls compound CuGeO$_{3}$, the commensurate-incommensurate transition concerning the modulation of atomic position and the local spin-polarization is fully monitored at T=0 by the application of an external magnetic field ($H$) above a threshold value $H_{c}\simeq $ 13 Tesla. The solitonic profile of the spin-polarization, as well as its absolute magnitude, has been precisely imaged from $^{65}Cu$ NMR lineshapes obtained for $h=(H-H_{c})/H_{c}$ varying from 0.0015 to 2. This offers a unique possibility to test quantitatively the various numerical and analytical methods developed…
We present a study of the nearest--neighbor (nn) and next-nearest-neighbor (nnn) exchange constants between magnetic Cu centers of the spin-Peierls material CuGeO3. The dependence of these constants on the lattice parameters (modified e.g. by variation of temperature, pressure or doping) is calculated. Based on the observation that the bond angles are more susceptible than the bond lengths we propose the so-called ''accordion'' model for the description of the properties of CuGeO3. We show that the nn exchange constant in the CuO2 ribbon is very sensitive to the presence and position of the si…
Charge and spin-Peierls instabilities in quarter-filled (n=1/2) compounds consisting of coupled ladders and/or zig-zag chains are investigated. Hubbard and t-J models including local Holstein and/or Peierls couplings to the lattice are studied by numerical techniques. Next nearest neighbor hopping and magnetic exchange, and short-range Coulomb interactions are also considered. We show that, generically, these systems undergo instabilities towards the formation of Charge Density Waves, Bond Order Waves and (generalized) spin-Peierls modulated structures. Moderate electron-electron and electron-…
We study polarons in the one-dimensional Bond-Peierls electron-phonon model, in which phonons on bonds of a lattice modulate the hopping of electrons between lattice sites, and contrast the results to those known for the Breathing-Mode Peierls problem. By inspecting the atomic limit, we show that polaronic dressing and mass enhancement of Bond-Peierls polarons depend on the momentum dependence of the phonons. For dispersionless phonons, Bond-Peierls polarons are perfectly localized in the atomic limit, unlike their Breathing-mode counterparts, because the carrier creates a string of phonon exc…
We study the magnetic properties of a frustrated Heisenberg spin chain with a dynamic spin-phonon interaction. By Lanczos diagonalization, preserving the full lattice dynamics, we explore the non-adiabatic regime with phonon frequencies comparable to the exchange coupling energy which is e.g. the relevant limit for the spin-Peierls compound $CuGeO_3$. When compared to the static limit of an alternating spin chain the magnetic properties are strongly renormalized due to the coupled dynamics of spin and lattice degrees of freedom. The magnitude of the spin triplet excitation gap changes from a s…
We present a theory of the anisotropy tuned quantum phase transition between spin nematic and spin-Peierls phases in S=1 systems with significant bi-quadratic exchange interactions. Based on quantum Monte Carlo studies on finite size systems, [K. Harada et al., J. Phys. Soc. Jpn. 76, 013703 (2007)] it has been proposed that this phase transition is second order with new deconfined fractional excitations that are absent in either of the two phases [T. Grover and T. Senthil, Phys. Rev. Lett. 98, 247202 (2007)]. The possibility of a weak first order transition, however, cannot be ruled out. To el…
The one-dimensional extended Peierls-Hubbard model is studied at several band fillings using the density matrix renormalization group method. Results show that the ground state evolves from a Mott-Peierls insulator with a correlation gap at half-filling to a soliton lattice with a small band gap away from half-filling. It is also confirmed that the ground state of the Peierls-Hubbard model undergoes a transition to a metallic state at finite doping. These results show that electronic correlations effects should be taken into account in theoretical studies of doped polyacetylene. They also show…
We compute the magnetic profile of spin Peierls solitons in a simple Heisenberg model with magneto elastic couplings, using independently the DMRG method and the Hartree Fock approximation. Our results agree qualitatively with published NMR data provided we average over the spin profiles. We conclude that he dynamics of the spin plus lattice system must be included in a more detailed theory of the spin Peierls transition in CuGeO.
We show that vortices, induced in cold atom superfluids in optical lattices, may order in a novel vortex-Peierls ground state. In such a state vortices do not form a simple lattice but arrange themselves in clusters, within which the vortices are partially delocalized, tunneling between classically degenerate configurations. We demonstrate that this exotic quantum many-body state is selected by an order-from-disorder mechanism for a special combination of the vortex filling and lattice geometry that has a macroscopic number of classically degenerate ground states.
For a class of frustrated antiferromagnetic spin lattices (in particular, the square-kagomé and kagomé lattices) we discuss the impact of recently discovered exact eigenstates on the stability of the lattice against distortions. These eigenstates consist of independent localized magnons embedded in a ferromagnetic environment and become ground states in high magnetic fields. For appropriate lattice distortions fitting to the structure of the localized magnons the lowering of magnetic energy can be calculated exactly and is proportional to the displacement of atoms leading to a spin-Peierls lat…
We report on a zero-field 63Cu nuclear quadrupole resonance (NQR) study of nonmagnetic Mg impurity substituted Cu1-xMgxGeO3 (single crystals; the spin-Peierls transition temperature Tsp~14, 13.5, and 11 K for x=0, 0.0043, and 0.020) in a temperature range from 4.2 K to 250 K. We found that below T*~77 K, Cu NQR spectra are broadened and nonexponential Cu nuclear spin-lattice relaxation increases for undoped and more remarkably for Mg-doped samples. The results indicate that random lattice distortion and impurity-induced spins appear below T*, which we associate with a precursor of the spin-Pei…
The site- and bond-dilution effects of the nonmagnetic ground state of a two-dimensional $S=1/2$ antiferromagnetic Heisenberg model, coupled with the lattice distortions on a square lattice, are investigated by performing quantum Monte Carlo simulations. In the nondiluted system, a phase diagram parameterized by the interchain interaction and the elastic constant is obtained, and the values of the lattice distortions in the dimerized phase are evaluated precisely. In the diluted system, we compare two ground-state energies assuming two patterns of lattice distortions with magnetic moments (eff…
The spin-Peierls transition in the ground state of a quasi-one-dimensional spin-1/2 Heisenberg model coupled to adiabatic bond phonons is studied using a quantum Monte Carlo (QMC) method. The transition from a gapless Neel state to a spin-gapped Peierls state is explored in the parameter space spanned by the spatial anisotropy and the strength of spin-lattice coupling. It is found that for any finite inter-chain coupling, the transition to a dimerized Peierls ground state occurs only when the spin-lattice coupling exceeds a finite, non-zero critical value. This is in contrast to the pure 1D mo…
In the s = 1/2 antiferromagnetic spin chain material TiPO4 the formation of a spin gap takes place in a two step process with two characteristic temperatures, T*=111 K and TSP=74 K. We observe an unusual lattice dynamics over a large temperature regime as well as evidence for an orbital instability preceding the spin-Peierls transition. We relate different intrachain exchange interactions of the high temperature compared to the spin-Peierls phase to a modification of the orbital ordering pattern. In particular, our observation of a high energy excitation of mixed electronic and lattice origin …
The study of bond alternation in one-dimensional electronic systems has had a long history. Theoretical work in the 1930s predicted the absence of bond alternation in the limit of infinitely long conjugated polymers; a result later contradicted by experimental investigations. When this issue was re-examined in the 1950s it was shown in the adiabatic limit that bond alternation occurs for any value of electron-phonon coupling. The question of whether this conclusion remains valid for quantized nuclear degrees of freedom was first addressed in the 1980s. Since then a series of numerical calculat…
The two-dimensional Jordan-Wigner transformation is used to investigate the zero temperature spin-Peierls transition for an anisotropic two-dimensional XY model in adiabatic limit. The phase diagram between the dimerized (D) state and uniform (U) state is shown in the parameter space of dimensionless interchain coupling $h$ $(=J_{\perp}/J)$ and spin-lattice coupling $η$. It is found that the spin-lattice coupling $η$ must exceed some critical value $η_c$ in order to reach the D phase for any finite $h$. The dependence of $η_c$ on $h$ is given by $-1/\ln h$ for $h\to 0$ and the transition betwe…
The first-order transition of the charge-transfer complex TTF-CA (tetrathiafulvalene-chloranil) is both a neutral-ionic and a Peierls transition. In related organic charge transfer complexes, cooling at ambient pressure increases the ionicity $ρ$ in strikingly different ways, and is sometimes accompanied by a dielectric peak, that we relate to lattice stiffness, to structural and energetic disorder, and to the softening of the Peierls mode in the far-IR. The position operator $P$ for systems with periodic boundary conditions makes possible a systematic treatment of electron-phonon interactions…
Results of a phenomenological Monte carlo calculation for a 2D electron-phonon Holstein model near a Peierls-CDW transition are presented. Here the zero Matsubara frequency part of the phonon action is dominant and we approximated it by a phenomenological form that as an Ising-like Peierls-CDW transition. The resulting model is studied on a 32 by 32 lattice. The single particle spectral weight A(k,ω), the density of states N(ω), and the real part of the conductivity σ_1(ω) all show evidence of a pseudogap which develops in the low-energy electronic degrees of freedom as the Peierls-CDW transit…
Within the standard perturbative approach of Peierls, a charge-density wave is usually assumed to have a cosine shape of weak amplitude. In nonlinear physics, we know that waves can be deformed. What are the effects of the nonlinearities of the electron-lattice models in the physical properties of Peierls systems? We study in details a nonlinear discrete model, introduced by Brazovskii, Dzyaloshinskii and Krichever. First, we recall its exact analytical solution at integrable points. It is a cnoidal wave, with a continuous envelope, which may slide over the lattice potential at no energy cost,…
Three-dimensional (3D) variants of the Kitaev model can harbor gapless spin liquids with a Majorana Fermi surface on certain tricoordinated lattice structures such as the recently introduced hyperoctagon lattice. Here we investigate Fermi surface instabilities arising from additional spin exchange terms (such as a Heisenberg coupling) which introduce interactions between the emergent Majorana fermion degrees of freedom. We show that independent of the sign and structure of the interactions, the Majorana surface is always unstable. Generically the system spontaneously doubles its unit cell at e…
The data on the dispersion of the magnetic excitations of CuGeO_3 in the spin-Peierls dimerized phase are analyzed. On the basis of the lattice structure it is shown that even along the chains the $d=2$ character cannot be neglected. The symmetry of the dispersion differs from the one assumed so far. The magnetic resonance data is reinterpreted. The possibility of interchain rather than intrachain frustration is discussed.
It is shown that nonadiabatic fluctuations of the soliton lattice in the spin-Peierls system CuGeO_3 lead to an important reduction of the NMR line widths. These fluctuations are the zero-point motion of the massless phasonic excitations. Furthermore, we show that the discrepancy of X-ray and NMR soliton widths can be understood as the difference between a distortive and a magnetic width. Their ratio is controlled by the frustration of the spin system. By this work, theoretical and experimental results can be reconciled in two important points.
The spin-Peierls transition is modeled in the dimer phase of the spin-$1/2$ chain with exchanges $J_1$, $J_2 = αJ_1$ between first and second neighbors. The degenerate ground state generates an energy cusp that qualitatively changes the dimerization $δ(T)$ compared to Peierls systems with nondegenerate ground states. The parameters $J_1 = 160$ K, $α= 0.35$ plus a lattice stiffness account for the magnetic susceptibility of CuGeO$_3$, its specific heat anomaly, and the $T$ dependence of the lowest gap.
The dipole P(F) of systems with periodic boundary conditions (PBC) in a static electric field F is applied to one-dimensional Peierls-Hubbard models for organic charge-transfer (CT) salts. Exact results for P(F) are obtained for finite systems of N = 14 and 16 sites that are almost converged to infinite chains in deformable lattices subject to a Peierls transition. The electronic polarizability per site, α_{el} = (\partial P/\partial F)_0, of rigid stacks with alternating transfer integrals t(1 +/- δ) diverges at the neutral-ionic transition for δ= 0 but remains finite for δ> 0 in dimerized ch…
In the present work we aim to characterize the lattice configurations and the magnetic behavior in the incommensurate phase of spin-Peierls systems. This phase emerges when the magnetic exchange interaction is coupled to the distortions of an underlying triangular lattice and has its experimental realization in the quasi-one dimensional compound family TiOX (X = Cl, Br). With a simple model of spin-1/2 chains inserted in a planar triangular geometry which couples them elastically, we are able to obtain the uniform-incommensurate and incommensurate-dimerized phase transitions seen in these comp…
In order to study consequences of the differences between the ionic-to-neutral and neutral-to-ionic transitions in the one-dimensional extended Peierls-Hubbard model with alternating potentials for the TTF-CA complex, we introduce a double pulse of oscillating electric field in the time-dependent Schrödinger equation and vary the interval between the two pulses as well as their strengths. When the dimerized ionic phase is photoexcited, the interference effect is clearly observed owing to the coherence of charge density and lattice displacements. Namely, the two pulses constructively interfere …
Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO$_2$. In the density functional theory-based approach, this depends on the choice of the exchange-correlation functional. Here, using a newly developed strongly constrained and appropriately norm (SCAN) functional, we investigate the lattice and electronic properties of the metallic rutile phase of VO$_2$ ($R$-VO$_2$) from the first-principles calculations. We also explored the role of the Coulomb correlation $U$. By …
We show that the introduction of frustration into the spin-1/2 two-dimensional (2D) antiferromagnetic Heisenberg model on a square lattice via a next-nearest neighbor exchange interaction can lead to a Peierls-like transition, from a tetragonal to an orthorhombic phase, when the spins are coupled to adiabatic phonons. The two different orthorhombic ground states define an Ising order parameter, which is expected to lead to a finite temperature transition. Implications for ${\rm Li_2VOSiO_4}$, the first realization of that model, will be discussed.
Using the Quantum Monte Carlo (QMC) technique within frozen-phonon, we studied the effects of the half-breathing O$(π,0)$ phonon mode on the ground-state properties of the three-band Peierls-Hubbard model. Our simulations are performed for both ionic and covalent electron-phonon couplings. The effects of lattice displacements on the ground-state energies and charge fluctuations are similar in magnitude for both hole- and electron-doped cases. However, the effects of lattice displacements on the magnetic properties are rather different. In the hole-doped case, the normalized next-nearest-neighb…
We study the formation of antiferromagnetic correlations induced by impurity doping in anisotropic two-dimensional spin-Peierls systems. Using a mean-field approximation to deal with the inter-chain magnetic coupling, the intra-chain correlations are treated exactly by numerical techniques. The magnetic coupling between impurities is computed for both adiabatic and dynamical lattices and is shown to have an alternating sign as a function of the impurity-impurity distance, hence suppressing magnetic frustration. An effective model based on our numerical results supports the coexistence of antif…
The quantum phase transition between a repulsive Luttinger liquid and an insulating Peierls state is studied in the framework of the one-dimensional spinless Holstein model. We focus on the adiabatic regime but include the full quantum dynamics of the phonons. Using continuous-time quantum Monte Carlo simulations, we track in particular the dynamic charge structure factor and the single-particle spectrum across the transition. With increasing electron-phonon coupling, the dynamic charge structure factor reveals the emergence of a charge gap, and a clear signature of phonon softening at the zon…
Using Raman scattering we studied the effect of substitutions on 1D spin fluctuations in CuGeO_3 observed as a spinon continuum in frustration induced exchange scattering. For temperatures below the spin-Peierls transition (T_{SP}=14K) the intensity of this continuum at 120-500 cm^{-1} is exponentially suppressed and transferred into a 3D two-magnon density of states. Besides a spin-Peierls gap-induced mode at 30 cm^{-1} and additional modes at 105 and 370 cm^{-1} are observed. Substitution of Zn on the Cu-site and Si on the Ge-site of CuGeO_3 quenches easily the spin-Peierls state. Consequent…
Recently the structural transition in Na2Ti3Cl8 at 200 K with the formation of triangular Ti3 clusters was studied by ab-initio calculations in PRL 124, 167203 (2020). It was concluded on the basis of the DFT+U results that the usual band effects are not sufficient to explain this transition. The authors then invoked magnetic mechanisms, including complicated factors such as biquadratic and ring exchanges. We point out that this overcomplicated description is unnecessary, and that the formation of trimers, or breathing kagome lattice in Na2Ti3Cl8, and in many other systems, has very simple, al…
We introduce a novel extension of the Gutzwiller variational wavefunction able to deal with insulators that escape any mean-field like description, as for instance non-magnetic insulators. As an application, we study the Mott transition from a paramagnetic metal into a non-magnetic Peierls, or valence-bond, Mott insulator. We analyze this model by means of our Gutzwiller wavefunction analytically in the limit of large coordination lattices, where we find that: (1) the Mott transition is first order; (2) the Peierls gap is large in the Mott insulator, although it is mainly contributed by the el…
Dynamics of charge density and lattice displacements after the neutral phase is photoexcited is studied by solving the time-dependent Schrödinger equation for a one-dimensional extended Peierls-Hubbard model with alternating potentials. In contrast to the ionic-to-neutral transition studied previously, the neutral-to-ionic transition proceeds in an uncooperative manner as far as the one-dimensional system is concerned. The final ionicity is a linear function of the increment of the total energy. After the electric field is turned off, the electronic state does not significantly change, roughly…
We investigate the occurrence of singlet bound states in the Raman spectrum of dimerized spin 1/2 chains by Exact Diagonalization and Density Matrix Renormalization Group techniques. We predict that several bulk $δ$-peaks could be observed in pure systems. Furthermore, we show that new low energy lines arise from non-magnetic impurity doping. These features are interpreted in terms of soliton-antisoliton and soliton-impurity bound states respectively. Energies and spectral weights associated with these bound states are sensitive to lattice relaxation effects. Our results are discussed in the c…
We investigate elastic deformations of spin $S=1/2$ antiferromagnetic $J_1-J_2$ Heisenberg chains, at $M=1/3$ magnetization, coupled to phonons in the adiabatic approximation. Using a bosonization approach we predict the existence of non-homogeneous trimerized magnetoelastic phases. A rich ground state phase diagram is found, including classical and quantum plateau states for the magnetic sector as well as inequivalent lattice deformations within each magnetic phase. The analytical results are supported by exact diagonalization of small clusters.
A simple intuitive picture of spin-Peierls antiferromagnets arises from regarding the elementary excitations as S=1/2 solitons. In a strictly one-dimensional system these excitations are assumed not to form bound-states and to be repelled by impurities. Couplings to the three-dimensional lattice are assumed to produce an effective confining potential which binds solitons to antisolitons and to impurities, with the number of bound-states increasing as the interchain coupling goes to 0. We investigate these various assumptions numerically in a phononless model where spontaneous dimerization aris…
We have performed x-ray scattering measurements on single crystals of the doped spin-Peierls compound Ti(1-x)Sc(x)OCl (x = 0, 0.01, 0.03). These measurements reveal that the presence of non-magnetic dopants has a profound effect on the unconventional spin-Peierls behavior of this system, even at concentrations as low as 1%. Sc-doping suppresses commensurate fluctuations in the pseudogap and incommensurate spin-Peierls phases of TiOCl, and prevents the formation of a long-range ordered spin-Peierls state. Broad incommensurate scattering develops in the doped compounds near Tc2 ~ 93 K, and persi…
We consider the quantum spin-$s$ $XXZ$ Heisenberg antiferromagnet on the two- and three-dimensional pyrochlore lattices and examine a spin-Peierls mechanism of lowering the total energy by a lattice distortion in a high magnetic field. For the exact eigenstates consisting of several independent localized magnons in a ferromagnetic environment we show the existence of a spin-Peierls instability by rigorous analytical calculations. In addition we report on exact diagonalization data for finite two-dimensional pyrochlore lattices up to N=64 sites. We discuss a scenario of the field-tuned changes …
We investigate the microscopic dynamics at the initial stage of photoinduced phase transitions in tetrathiafulvalene-$p$-chloranil by exact diagonalization. We first show that the one-dimensional extended Peierls-Hubbard model exhibits a neutral phase with small ionicity and negligible dimerization and an ionic phase with moderate ionicity and dimerization. Aside from these phases, we find a doubly ionized phase with strong dimerization that we call the "dipole" phase. These ground-state phases are characterized by various order parameters and the Zak phase, which is relevant to electronic pol…
A magnetic model is proposed for describing the incommensurate I phase of spin-Peierls systems. Based on the harmonicity of the lattice distortion, its main ingredient is that the distortion of the lattice adjusts to the average magnetization such that the system is always gapful. The presence of dynamical incommensurabilities in the fluctuation spectra is also predicted. Recent experimental results for CuGeO_3 obtained by NMR, ESR and light scattering absorption are well understood within this model.
