Bond-bond correlations, gap relations and thermodynamics of spin-$1/2$ chains with spin-Peierls transitions and bond-order-wave phases

Abstract: The spin-$1/2$ chain with antiferromagnetic exchange $J_1$ and $J_2 = \alpha J_1$ between first and second neighbors, respectively, has both gapless and gapped ($\Delta(\alpha) > 0$) quantum phases at frustration $0 \le \alpha \le 3/4$. The ground state instability of regular ($\delta = 0$) chains to dimerization ($\delta > 0$) drives a spin-Peierls transition at $T_{SP}(\alpha)$ that varies with $\alpha$ in these strongly correlated systems. The thermodynamic limit of correlated states is obtained by exact treatment of short chains followed by density matrix renormalization calculations of progressively longer chains. The doubly degenerate ground states of the gapped regular phase are bond order waves (BOWs) with long-range bond-bond correlations and electronic dimerization $\delta_e(\alpha)$. The $T$ dependence of $\delta_e(T,\alpha)$ is found using four-spin correlation functions and contrasted to structural dimerization $\delta(T,\alpha)$ at $T \le T_{SP}(\alpha)$. The relation between $T_{SP}(\alpha)$ and the $T = 0$ gap $\Delta(\delta(0),\alpha)$ varies with frustration in both gapless and gapped phases. The magnetic susceptibility $\chi(T,\alpha)$ at $T > T_{SP}$ can be used to identify physical realizations of spin-Peierls systems. The $\alpha = 1/2$ chain illustrates the characteristic BOW features of a regular chain with a large singlet-triplet gap and electronic dimerization.