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Register a new userOptical excitations of Peierls-Mott insulators with bond disorder
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The density-matrix renormalization group (DMRG) is employed to calculate optical properties of the half-filled Hubbard model with nearest-neighbor interactions. In order to model the optical excitations of oligoenes, a Peierls dimerization is included whose strength for the single bonds may fluctuate. Systems with up to 100 electrons are investigated, their wave functions are analyzed, and relevant length-scales for the low-lying optical excitations are identified. The presented approach provides a concise picture for the size dependence of the optical absorption in oligoenes.
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Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.
We introduce a valence-bond dynamical mean-field theory of doped Mott insulators. It is based on a minimal cluster of two orbitals, each associated with a different region of momentum space and hybridized to a self-consistent bath. The low-doping regime is characterized by singlet formation and the suppression of quasiparticles in the antinodal regions, leading to the formation of Fermi arcs. This is described in terms of an orbital-selective transition in reciprocal space. The calculated tunneling and photoemission spectra are consistent with the phenomenology of the normal state of cuprates. We derive a low-energy description of these effects using a generalization of the slave-boson method.
The high harmonic spectrum of the Mott insulating Hubbard model has recently been shown to exhibit plateau structures with cutoff energies determined by $n$th nearest neighbor doublon-holon recombination processes. The spectrum thus allows to extract the on-site repulsion $U$. Here, we consider generalizations of the single-band Hubbard model and discuss the signatures of bosonic excitations in high harmonic spectra. Specifically, we study an electron-plasmon model which captures the essential aspects of the dynamically screened Coulomb interaction in solids and a multi-orbital Hubbard model with Hund coupling which allows to analyze the effect of local spin excitations. For the electron-plasmon model, we show that the high harmonic spectrum can reveal information about the screened and bare onsite interaction, the boson frequency, as well as the relation between boson coupling strength and boson frequency. In the multi-orbital case, string states formed by local spin excitations result in an increase of the radiation intensity and cutoff energy associated with higher order recombination processes.
We elucidate the effects of defect disorder and $e$-$e$ interaction on the spectral density of the defect states emerging in the Mott-Hubbard gap of doped transition-metal oxides, such as Y$_{1-x}$Ca$_{x}$VO$_{3}$. A soft gap of kinetic origin develops in the defect band and survives defect disorder for $e$-$e$ interaction strengths comparable to the defect potential and hopping integral values above a doping dependent threshold, otherwise only a pseudogap persists. These two regimes naturally emerge in the statistical distribution of gaps among different defect realizations, which turns out to be of Weibull type. Its shape parameter $k$ determines the exponent of the power-law dependence of the density of states at the chemical potential ($k-1$) and hence distinguishes between the soft gap ($kgeq2$) and the pseudogap ($k<2$) regimes. Both $k$ and the effective gap scale with the hopping integral and the $e$-$e$ interaction in a wide doping range. The motion of doped holes is confined by the closest defect potential and the overall spin-orbital structure. Such a generic behavior leads to complex non-hydrogen-like defect states that tend to preserve the underlying $C$-type spin and $G$-type orbital order and can be detected and analyzed via scanning tunneling microscopy.
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.
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