Related papers: Carrier Mobility of Strongly Anharmonic Materials …
We present a unified and nonperturbative method for calculating spectral and transport properties of Hamiltonians with simultaneous Holstein (diagonal) and Peierls (off-diagonal) electron-phonon coupling. Our approach is motivated by the…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
The ab-initio theory of charge transport in semiconductors typically employs the lowest-order perturbation theory in which electrons interact with one phonon (1ph). This theory is accepted to be adequate to explain the low-field mobility of…
We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing fine-tuning of structural, electronic, and optical…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…
We examine the electronic heat transport phenomena in nanoscale junctions composed of organic molecules coupled to two metallic reservoirs of different temperatures. The electronic heat flux and its dynamical noise properties are calculated…
A large number of non-adiabatic dynamical studies have been applied to reveal the nature of carrier transport in organic semiconductors with different approximations. We present here a "nearly exact" graphical process unit (GPU) based…
Using a first-principles approach we calculate the acoustic electron-phonon couplings in graphene for the transverse (TA) and longitudinal (LA) acoustic phonons. Analytic forms of the coupling matrix elements valid in the long-wavelength…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
We present a semianalytical theory for exciton transport in organic molecular crystals interacting strongly with a single cavity mode. Based on the Holstein-Tavis-Cummings model and the Kubo formula, we derive an exciton mobility expression…
An appropriately parameterized compact analytical equation (APAE) is suggested to account for charge carrier mobility in organic disordered semiconductors (ODSs). This equation correctly reproduces the effects of temperature $T$, carrier…
In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The…
We describe very fast electron dynamics for a graphene nanoribbon driven by a control electromagnetic field in the terahertz regime. The mobility as a function of bias possesses a large threshold value when entering a nonlinear transport…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC)…