Related papers: Phonon mediated spin polarization in a one-dimensi…
First-principles calculations of $e$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $e$-ph interaction, a long-range scattering mechanism due to…
We report on spin transport along double-helical molecular systems by considering various contact configurations and asymmetries between the two helical strands in the regime of completely coherent charge transport. Our results reveal that…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…
We calculate the spectral function of a one-dimensional strongly interacting chain of fermions, where the response can be well understood in terms of spinon and holon excitations. Upon increasing the spin imbalance between the spin species,…
The magnetic Hartree Fock ground state stability for a two-dimensional interacting electron system with Rashba-type coupling is studied by implementing the standard many body Green's function formalism. The externally applied electrical…
The electronic self-energy is studied for a two dimensional electron gas coupled to a spin-orbit Rashba field and interacting with dispersionless phonons. For the case of a momentum independent electron-phonon coupling (Holstein model) we…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
We study the influence of spin polarization on the degree of coherence of electron transport through interacting quantum dots. To this end, we identify transport regimes in which the degree of coherence can be related to the visibility of…
Electron transport in periodic quantum dot arrays in the presence of interactions with phonons was investigated using the formalism of nonequilibrium Green's functions. The self-consistent Born approximation was used to model the…
Conducting steady-states of doped bilayer graphene have a non-zero sublattice pseudospin polarization. Electron-electron interactions renormalize this polarization even at zero temperature, when the phase space for electron-electron…
Using the Quantum Monte Carlo (QMC) technique within frozen-phonon, we studied the effects of the half-breathing O$(\pi,0)$ phonon mode on the ground-state properties of the three-band Peierls-Hubbard model. Our simulations are performed…
Electron-phonon coupling, diagonal in a real space formulation, leads to polaron paradigm of smoothly varying properties. However, fundamental changes, namely the singular behavior of polarons, occur if non-diagonal pairing is involved into…
The one-dimensional effective Hamiltonian for a planar curvilinear quantum wire with arbitrary shape is proposed in the presence of the Rashba spin-orbit interaction. Single electron propagation through a device of two straight lines…
I construct a minimal formalism to describe transport of non separable correlations arising when a superconductor is in contact with several electrodes (being ferromagnetic or normal metal). Transport theory is expressed in terms of…
The combined influence of disorder and interactions on the transport properties of electrons in one dimension is investigated. The numerical simulations are carried out by means of the Hartree-Fock-based diagonalization (HFD), a very…
The magnetic and spin transport properties of a carbon chain between two armchair graphene nanoribbon (AGNR) electrodes were studied using tight-binding Hamiltonian, mean-field Hubbard model and Landauer-Butikker formalism. The results…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We present a dynamical mean-field study of the nonperturbative electronic mechanisms, which may lead to significant enhancements of the electron-phonon coupling in correlated electron systems. Analyzing the effects of electronic…
We introduce a variational wave-function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a non-local electron-phonon coupling with…