The electronic structure and charge transport property of 9,10-distyrylanthracene (DSA) and its derivatives with high solid-state luminescent efficiency were investigated by using density functional theory (DFT). The impact of substituents on the optimized structure, reorganization energy, ionization potential (IP) and electronic affinity (EA), frontier orbitals, crystal packing, transfer integ...

There is a growing understanding that transport properties of complex oxides and individual molecules are dominated by polaron physics. In superconducting oxides the long-range Fröhlich and short-range JahnTeller electron-phonon interactions bind carriers into real space pairs small bipolarons with surprisingly low mass but sufficient binding energy, while the long-range Coulomb repulsion keeps...

Employing a local moment approach to the periodic Anderson model within the framework of dynamical mean-field theory, direct comparison is made between theory and experiment for the d.c. transport and optical conductivities of paramagnetic heavy fermion and intermediate valence metals. Four materials, exhibiting a diverse range of behaviour in their transport/optics, are analysed in detail: CeB...

We establish an effective theory for heavy-fermion compounds close to a zero temperature antiferromagnetic (AFM) transition. Coming from the heavy Fermi liquid phase across to the AFM phase, the heavy electron fractionalizes into a light electron, a bosonic spinon, and a new excitation: a spinless fermionic field. Assuming this field acquires dynamics and dispersion when one integrates out the ...

We report a first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism. Using a molecular tunnel junction of a 1,4-benzenedithiolate molecule contacted by two aluminum leads as...

Employing a local moment approach to the periodic Anderson model within the framework of dynamical mean-field theory, direct comparison is made between theory and experiment for the d.c. transport and optical conductivities of paramagnetic heavy fermion and intermediate valence metals. Four materials, exhibiting a diverse range of behaviour in their transport/optics, are analysed in detail: CeB...

The Generalized Quantum Langevin Equation (GLE) approach to the quantum transport of many electron systems is developed to study the high electric field transport. Two GLE equations, one for the center-of-mass momentum and the other for the center-of-mass energy, are obtained. The non-linear transport effects due to the presence of a high electric field are reflected directly in the memory func...

Theory and experiment examining electron transfer through molecules bound to electrodes are increasingly focused on quantities that are conceptually far removed from current chemical understanding. This presents challenges both for the design of interesting molecules for these devices and for the interpretation of experimental data by traditional chemical mechanisms. Here, the concept of electr...

The rates of electron scattering via phonons in the armchair single-wall carbon nanotubes were calculated by using the improved scattering theory within the tight-binding approximation. Therefore, the problem connected with the discrepancy of the scattering rates calculated in the framework of the classical scattering theory and ones predicted by experimental data was clarified. Then these resu...

We consider a four-terminal setup of a two-dimensional topological insulator (quantum spin Hall insulator) with local tunneling between the upper and lower edges. The edge modes are modeled as helical Luttinger liquids and the electron-electron interactions are taken into account exactly. Using perturbation theory in the tunneling, we derive the cumulant generating function for the interedge cu...