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Physical review. B, Condensed matter

Soliton structure in spin-Peierls systems

Yann Meurdesoif, A. I. Buzdin

Published May 1, 1999• 5 citations
Publisher

Abstract

The detailed structure of the soliton in spin-Peierls systems has been obtained by density matrix renormalization group calculations. The alternation of the spin value, i.e., local antiferromagnetic order near the soliton center, is displayed. Our results differ substantially from the available experimental data on the soliton width and spins amplitude envelope. The possible reasons for such a discrepancy are briefly discussed.

DOI
10.1103/physrevb.59.11165

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The detailed structure of the soliton in spin-Peierls systems has been obtained by density matrix renormalization group calculations. The alternation of the spin value, i.e., local antiferromagnetic order near the soliton center, is displayed. Our results differ substantially from the available experimental data on the soliton width and spins amplitude envelope. The possible reasons for such a discrepancy are briefly discussed.
The one-dimensional spin-Peierls model with quantum phonons is studied with an optimal phonon method combined with the density matrix renormalization group. By calculating the ground state in the sector Sz = 1 I obtain a soliton-antisoliton pair. The soliton is compared to nuclear magnetic resonance experiments which image the soliton lattice present in CuGeO3 under a high magnetic field. Reasonable agreement with experiment can be achieved by choosing a large value of the phonon frequency and the spin phonon coupling constant. This indicates that CuGeO3 is in a non-adiabatic strongly coupled parameter regime. A robust feature of the calculations is an attraction between solitons even without interchain coupling.
We analyze several properties of the lattice solitons in the incommensurate phase of spin-Peierls systems using exact diagonalization and quantum Monte Carlo simulations. These systems are modeled by an antiferromagnetic Heisenberg chain with nearest- and next-nearest-neighbor interactions coupled to the lattice in the adiabatic approximation. Several relations among features of the solitons and magnetic properties of the system have been determined and compared with analytical predictions. We have studied in particular the relation between the soliton width and the spin-Peierls gap. Although this relation has the form predicted by bosonized field theories, we have found some important quantitative differences which could be relevant to describe experimental studies of spin-Peierls materials.
Our previous calculations of the lattice distortion and the formation energy of a soliton in the one-dimensional antiferromagnetic Heisenberg spin-Peierls systems are refined and extended to the case of X Y - Z model. The spin degree of freedom are represented by the phase Hamiltonian with the help of boson representation of fermions introduced by the Jordan-Wigner transformation. Parameters in this phase Hamiltonian are adjusted so that spin wave velocity and exponent of correlation function agree with exact results. This adjustment is shown to give also exact spin susceptibility in the absence of lattice distortion. Based on this phase Hamiltonian of the X Y - Z model localized excitations (solitons) in the presence of lattice distortions are examined in details including the width, the formation energy and the magnetic field dependence.
We have investigated the spin Peierls model treating the lattice quantum mechanically using an optimal phonon method. For small systems, the optimal phonon method is compared to truncation techniques. There is good agreement between the two methods; however, the optimal phonon method is superior in that it achieves greater basis reduction and the optimal phonons are relatively insensitive to system size. Using the optimal phonons from small systems and the density matrix renormalization group, a soliton-antisoliton pair is studied. Our calculation resolves a factor of 4 discrepancy between adiabatic theories and experiment.