Nature of the Peierls- to Mott-insulator transition in 1D

In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using quasi-exact numerical techniques. In the adiabatic limit the transition is connected to the band to Mott insulator transition of the ionic Hubbard model. Depending on the strengths of the electron-phonon coupling and the Hubbard interaction the transition is either first order or evolves continuously across an intermediate phase with finite spin, charge, and optical excitation gaps.Comment: 6 pages, 7 figures to appear in EPJ

Pulse and quench induced dynamical phase transition in a chiral multiferroic spin chain

Quantum dynamics of magnetic order in a chiral multiferroic chain is studied. We consider two different scenarios: Ultrashort terahertz (THz) excitations or a sudden electric field quench. Performing analytical and numerical exact diagonalization calculations we trace the pulse induced spin dynamics and extract quantities that are relevant to quantum information processing. In particular, we analyze the dynamics of the system chirality, the von Neumann entropy, the pairwise and the many body entanglement. If the characteristic frequencies of the generated states are non-commensurate then a partial loss of pair concurrence occurs. Increasing the system size this effect becomes even more pronounced. Many particle entanglement and chirality are robust and persist in the incommensurate phase. To analyze the dynamical quantum transitions for the quenched and pulsed dynamics we combined the Weierstrass factorization technique for entire functions and Lanczos exact diagonalization method. For a small system we obtained analytical results including the rate function of Loschmidt echo. Exact numerical calculations for a system up to 40 spins confirm phase transition. Quench- induced dynamical transitions have been extensively studied recently. Here we show that related dynamical transitions can be achieved and controlled by appropriate electric field pulses.Comment: 13 pages, 10 figures, submitted in PR

Lattice dynamics of palladium in the presence of electronic correlations

We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results for ground state properties (equilibrium lattice parameter and bulk modulus) and the experimentally measured phonon spectra. We demonstrate that at temperatures $T \lesssim 20~K$ the phonon frequency in the vicinity of the Kohn anomaly, $\omega_{T1}({\bf q}_{K})$, strongly decreases. This is in contrast to DFT where this frequency remains essentially constant in the whole temperature range. Apparently correlation effects reduce the restoring force of the ionic displacements at low temperatures, leading to a mode softening.Comment: minor revision

Compressed Sensing of Compton Profiles for Fermi Surface Reconstruction: Concept and Implementation

Compton scattering is a well-established technique that can provide detailed information about electronic states in solids. Making use of the principle of tomography, it is possible to determine the Fermi surface from sets of Compton-scattering data with different scattering axes. Practical applications, however, are limited due to long acquisition time required for measuring along enough number of scattering directions. Here, we propose to overcome this difficulty using compressed sensing. Taking advantage of a hidden sparsity in the momentum distribution, we are able to reconstruct the three-dimensional momentum distribution of bcc-Li, and identify the Fermi surface with as little as 14 directions of scattering data with unprecedented accuracy. This compressed-sensing approach will permit further wider applications of the Compton scattering experiments.Comment: 12 pages, 7 figure

Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory

We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT). We present comparisons between the theoretical and experimental MCPs. The theoretical MCPs were calculated using the KKR method with the perturbative spin-polarized T-matrix fluctuation exchange approximation DMFT solver, as well as with the full potential linear augmented planewave method with the numerically exact continuous-time quantum Monte Carlo DMFT solver. We show that the total magnetic moment decreases with the intra-atomic Coulomb repulsion $U$, which is also reflected in the corresponding MCPs. The total magnetic moment obtained in experimental measurements can be reproduced by intermediate values of $U$. The spectral function reveals that the minority X$_2$ Fermi surface pocket shrinks and gets shallower with respect to the density functional theory calculations

Nature of the insulating phases in the half-filled ionic Hubbard model

We investigate the ground-state phase diagram of the one-dimensional "ionic" Hubbard model with an alternating periodic potential at half-filling by numerical diagonalization of finite systems with the Lanczos and density matrix renormalization group (DMRG) methods. We identify an insulator-insulator phase transition from a band to a correlated insulator with simultaneous charge and bond-charge order. The transition point is characterized by the vanishing of the optical excitation gap while simultaneously the charge and spin gaps remain finite and equal. Indications for a possible second transition into a Mott-insulator phase are discussed.Comment: final for

\eta-superconductivity in the Hubbard chain with pair hopping

The ground state phase diagram of the 1D Hubbard chain with pair-hopping interaction is studied. The analysis of the model is performed using the continuum-limit field theory approach and exact diagonalization studies. At half-filling the phase diagram is shown to consist of two superconducting states with Cooper pair center-of-mass momentum Q=0 (BCS-\eta_0 phase) and Q=\pi (\eta_\pi-phase) and four insulating phases corresponding to the Mott antiferromagnet, the Peierls dimerized phase, the charge-density-wave (CDW) insulator as well as an unconventional insulating phase characterized by the coexistence of a CDW and a bond-located staggered magnetization. Away from half-filling the phase diagram consists of the superconducting BCS-\eta_0 and \eta_\pi phases and the metallic Luttinger-liquid phase. The BCS-\eta_0 phase exhibits smooth crossover from a weak-coupling BCS type to a strong coupling local-pair regime. The \eta_\pi phase shows properties of the doublon (zero size Cooper pair) superconductor with Cooper pair center-of-mass momentum Q=\pi. The transition into the \eta_\pi- paired state corresponds to an abrupt change in the groundstate structure. After the transition the conduction band is completely destroyed and a new \eta_\pi-pair band corresponding to the strongly correlated doublon motion is created.Comment: 15 pages Revtex, 15 embedded eps figure