arXiv subjects

Chang-Qin Wu

Publications and source records attributed to Chang-Qin Wu.

18 recordsLinked to original sources

arXiv2016

Drift of Charge Carriers in Crystalline Organic Semiconductors

We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC). The IDC is carried out in the real-space representation with the energy-dependent reweighing factors to account for both intermolecular decoherence and energy relaxation by which conduction occurs. In this way, both the diffusion and drift motion of charge carriers are described in a unified framework. Based on an off-diagonal electron-phonon coupling model for pentacene, we find that the drift velocity initially increases with the electric field and then decreases at higher fields due to the Wannier-Stark localization, and a negative electric-field dependence of mobility is observed. The Einstein relation, which is a manifestation of the fluctuation-dissipation theorem, is found to be restored in electric fields up to ~$10^5$ V/cm for a wide temperature region studied. Furthermore, we show that the incorporated decoherence and energy relaxation could explain the large discrepancy between the mobilities calculated by the Ehrenfest dynamics and the full quantum methods, which proves the effectiveness of our approach to take back these missing processes.

cond-mat.mtrl-sci↗

arXiv2015

Decoherence and Energy Relaxation in the Quantum-Classical Dynamics for Charge Transport in Organic Semiconducting Crystals: an Instantaneous Decoherence Correction Approach

We explore an instantaneous decoherence correction (IDC) approach for the decoherence and energy relaxation in the quantum-classical dynamics of charge transport in organic semiconducting crystals. These effects, originating from environmental fluctuations, are essential ingredients of the carrier dynamics. The IDC is carried out by measurement-like operations in the adiabatic representation. While decoherence is inherent in the IDC, energy relaxation is taken into account by considering the detailed balance through the introduction of energy-dependent reweighing factors, which could be either Boltzmann (IDC-BM) or Miller-Abrahams (IDC-MA) type. For a non-diagonal electron-phonon coupling model, it is shown that the IDC tends to enhance diffusion while energy relaxation weakens this enhancement. As expected, both the IDC-BM and IDC-MA achieve a near-equilibrium distribution at finite temperatures in the diffusion process, while the Ehrenfest dynamics renders system tending to infinite temperature limit. The resulting energy relaxation times with the two kinds of factors lie in different regimes and exhibit different dependence on temperature, decoherence time and electron-phonon coupling strength, due to different dominant relaxation process.

cond-mat.mes-hall↗

arXiv2014

Magnetoresistance from quenching of spin quantum correlation in organic semiconductors

We present a theory of organic magnetoresistance (OMR) based on the quenching of the quantum correlation between the carrier's spin and its local environment when the incoherent hopping takes place. We prove that this process contributes a spin-dependent prefactor to the attempt-to-escape frequency in the hopping rate, with its value modulated by the magnetic field. The resulting OMR exhibits a positive Lorentzian saturation component and a negative small-field component, which are independent of model parameters. These behaviors, with their isotope effects, are in good agreement with experimental results.

cond-mat.mtrl-sci↗

arXiv2014

Orbital Selective Phase Transition

We review theoretical investigations on the origin of the orbital selective phase where localized and itinerant electrons coexist in the d shell at intermediate strength of the on-site Coulomb interactions between electrons. In particular, the effect of spatial fluctuations on the phase diagram of the two-orbital Hubbard model with unequal bandwidths is discussed. And different band dispersions in different orbitals as well as different magnetically ordered states in different orbitals which are responsible for orbital selective phase transitions are emphasized. This is due to the fact that these two mechanisms are independent of the Hund's rule coupling, and are completely distinct from other well-known mechanisms like orbitals of unequal bandwidths and orbitals with different degeneracies. Moreover, crystal field splitting is not required in these two recently proposed mechanisms.

cond-mat.str-el↗

arXiv2012

Thermalization Breakdown and Conductivity Improvement within the Interacting Dynamic Disorder Model

Based on the framework of Kubo formulism, we develop the minimally entangled typical thermal state algorithm to study the temperature and time dependence of current-current correlation function in one-dimensional spinless fermion model, taking into account both the electron-electron (e-e) intersite interaction and the dynamic disorder induced by classical phonons. Without e-e interaction, the numerical results, showing an exponential decay of the time dependent correlation, could be precisely compared with that from the analytical derivation, namely, from the generalized Langevin equation. More importantly, when a strong enough e-e interaction is presence, we find a long-time correlation in the regime of small dynamic disorder, indicating the breakdown of thermal relaxation, which is a typical many-body effect. On the basis of this finding, we show that it might be applied to understand the metalliclike charge transport and the abnormal improvement of the conductivity with respect to the redoping experiment in K$_3$C$_{60}$, an organic superconducting material.

cond-mat.str-el↗

arXiv2012

Nonequilibrium electronic transport through a polymer chain: Role of solitons

Nonequilibrium electronic transport through a polymer chain is investigated by the scattering state operator method. The polymer chain is described by an electron-lattice coupling model and its two ends are connected with metal electrodes of different chemical potentials. The scattering states are shown to be a set of complete eigenstates of electrons in the system at nonequilibrium steady state. With the method, we show that the nonequilibrium Peierls transition (NEPT) does not survive the lattice relaxation and the soliton-antisoliton pair excitations. Furthermore the electronic transport though the chain is shown to be accomplished through the soliton-lattice energy band.

cond-mat.mes-hall↗

arXiv2012

Modeling the underlying mechanisms for organic memory devices: Tunneling, electron emission and oxygen adsorbing

We present a combined experimental and theoretical study to get insight into both memory and negative differential resistance (NDR) effect in organic memory devices. The theoretical model we propose is simply a one-dimensional metallic island array embedding within two electrodes. We use scattering operator method to evaluate the tunneling current among the electrode and islands to establish the basic bistable I-V curves for several devices. The theoretical results match the experiments very well, and both memory and NDR effect could be understood comprehensively. The experimental correspondence, say, the experiment of changing the pressure of oxygen, is addressed as well.

cond-mat.mes-hall↗

arXiv2012

Monte Carlo simulation based on dynamic disorder model in organic semiconductors: From bandlike to hopping transport

The dynamic disorder model for charge carrier transport in organic semiconductors has been extensively studied in recent years. Although it is successful on determining the value of bandlike mobility in the organic crystalline materials, the incoherent hopping, the typical transport characteristic in organic semiconductors, cannot be described. In this work, the decoherence process is taken into account via a phenomenological parameter, say decoherence time, and the projective and Monte Carlo method is applied for this model to determine the waiting time and thus the diffusion coefficient. We find the type of transport changes from bandlike to incoherent hopping with a sufficiently short decoherence time, which indicates the essential role of decoherence time in determining the type of transport in organics. We have also discussed the spatial extent of carriers for different decoherence time, and the transition from delocalization (carrier resides in about 10 molecules) to localization is observed. Based on the experimental results of spatial extent, we estimate the decoherence time in pentacene has the order of 1ps. Furthermore, the dependence of diffusion coefficient on decoherence time is also investigated, and corresponding experiments are discussed.

cond-mat.mtrl-sci↗

arXiv2012

A General Mechanism for Orbital Selective Phase Transitions

Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that this OSPT exists both at and near half filling even in the absence of crystal field splittings or when bandwidths, orbital degeneracies and magnetic states are equal for both orbitals provided the orbitals have different band dispersions. Such conditions should be generally satisfied in many materials. We find that this OSPT is not sensitive to the strength of Hund's rule coupling and that heavy doping favors the collinear antiferromagnetic state over the OSPT. We discuss our results in relation to the iron pnictides.

cond-mat.str-el↗

arXiv2010

Spin-Boson Theory for Magnetotransport in Organic Semiconducting Materials

We present a spin-boson theory for magnetotransport in organic semiconducting materials, on the basis of a coupling between charge carriers' spin and a local bosonic environment, which is shown to be an irreducible ingredient in understanding of the anomalous organic magnetoresistance (OMR). Among those composing this environment triplet-excitons play a basic role. The incoherent hopping rate between molecules is calculated to give out the fundamental behavior of OMR. The underlying mechanism is revealed from the calculation of entanglement, represented by the von Neumann entropy, between the carrier's spin and bosons. We also obtain the dependence of OMR on the bias voltage, the spin-boson coupling, and the boson frequency. The results obtained from the theory are in good agreement with experiments.

cond-mat.mtrl-sci↗

arXiv2009

Reversal of Thermal Rectification in Quantum Systems

We study thermal transport in anisotropic Heisenberg spin chains using the quantum master equation. It is found that thermal rectification changes sign when the external homogeneous magnetic field is varied. This reversal also occurs when the magnetic field becomes inhomogeneous. Moreover, we can tune the reversal of rectification by temperatures of the heat baths, the anisotropy and size of the spin chains.

cond-mat.stat-mech↗

arXiv2008

Structure and melting behavior of classical bilayer crystals of dipoles

We study the structure and melting of a classical bilayer system of dipoles, in a setup where the dipoles are oriented perpendicular to the planes of the layers and the density of dipoles is the same in each layer. Due to the anisotropic character of the dipole-dipole interactions, we find that the ground-state configuration is given by two hexagonal crystals positioned on top of each other, independent of the interlayer spacing and dipolar density. For large interlayer distances these crystals are independent, while in the opposite limit of small interlayer distances the system behaves as a two-dimensional crystal of paired dipoles. Within the harmonic approximation for the phonon excitations, the melting temperature of these crystalline configurations displays a non-monotonic dependence on the interlayer distance, which is associated with a re-entrant melting behavior in the form of solid-liquid-solid-liquid transitions at fixed temperature.

cond-mat.other↗

arXiv2008

Control of heat transport in quantum spin systems

We study heat transport in quantum spin systems analytically and numerically. First, we demonstrate that heat current through a two-level quantum spin system can be modulated from zero to a finite value by tuning a magnetic field. Second, we show that a spin system, consisting of two dissimilar parts - one is gapped and the other is gapless, exhibits current rectification and negative differential thermal resistance. Possible experimental realizations by using molecular junctions or magnetic materials are discussed.

cond-mat.mes-hall↗

arXiv2008

Controllable spin-current blockade in a Hubbard chain

We investigate the spin/charge transport in a one-dimensional strongly correlated system by using the adaptive time-dependent density-matrix renormalization group method. The model we consider is a non-half-filled Hubbard chain with a bond of controllable spin-dependent electron hoppings, which is found to cause a blockade of spin current with little influence on charge current. We have considered (1) the spread of a wave packet of both spin and charge in the Hubbard chain and (2) the spin and charge currents induced by a spin-dependent voltage bias that is applied to the ideal leads attached at the ends of this Hubbard chain. It is found that the spin-charge separation plays a crucial role in the spin-current blockade, and one may utilize this phenomenon to observe the spin-charge separation directly.

cond-mat.str-el↗

arXiv2007

Phase diagram of a Bose-Fermi mixture in a one-dimensional optical lattice in terms of fidelity and entanglement

We study the ground-state phase diagram of a Bose-Fermi mixture loaded in a one-dimensional optical lattice by computing the ground-state fidelity and quantum entanglement. We find that the fidelity is able to signal quantum phase transitions between the Luttinger liquid phase, the density-wave phase, and the phase separation state of the system; and the concurrence can be used to signal the transition between the density-wave phase and the Ising phase.

cond-mat.str-el↗

arXiv2007

Phase Transition in a Two-level-cavity System in an Ohmic Environment

We propose that in the presence of an Ohmic, de-phasing type environment, a two-level-cavity system undergoes a quantum phase transition from a state with damped Rabi oscillation to a state without. We present the phase diagram and make predictions for pump and probe experiment. Such a strong coupling effect of the environment is beyond the reach of conventional perturbative treatment.

cond-mat.mtrl-sci↗

arXiv2006

Photoisomerization in a Dissipative Environment

We investigate photoisomerization (PI), the shape change of a molecule upon photoabsorption, in a dissipative environment using a simple spin-boson model. We identify two classes of environment depending on whether it "entangles" with the molecule. In the absence of entanglement, the environment merely causes a blue shift of the required photon frequency and reduces the quantum efficiency of PI. With entanglement the molecule can undergo a quantum phase transition between a state that photoisomerizes to a state that does not.

cond-mat.mtrl-sci↗

arXiv2006

Checkerboard charge density wave and pseudogap in high-$T_{c}$ cuprates

We consider the scenario where a 4-lattice constant, rotationally symmetric charge density wave (CDW) is present in the underdoped cuprates. We prove a theorem that puts strong constraint on the possible form factor of such a CDW. We demonstrate, within mean-field theory, that a particular form factor within the allowed class describes the angle-resolved photoemission and scan tunneling spectroscopy well. We conjecture that the ``large pseudogap'' in cuprates is the consequence of this type of charge density wave.

cond-mat.supr-con↗