Related papers: Electronic Correlation and Transport Properties of…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…
Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
We have studied the thermalization of hot carriers in both pristine and defective titanium nitride (TiN) using a two-temperature model. All parameters of this model, including the electron-phonon coupling parameter, were obtained from…
In the present work we theoretically analyze thermoelectric transport in single-molecule junctions (SMJ) characterized by strong interactions between electrons on the molecular linkers and phonons in their nuclear environments where…
Practical expressions are derived for evaluation of electrical and thermal conductivities and thermopower of degenerate electrons in the outer envelopes of neutron stars with magnetic fields. All tensor components of the kinetic…
Lanthanides are often used as surrogates to study the properties of actinide compounds. Their behaviour is considered to be quite similar as they both possess f valence electrons and are close in size and chemical properties. This study…
Consistent descriptions of the equation of states, and information about transport coefficients of deuterium-tritium mixture are demonstrated through quantum molecular dynamic (QMD) simulations (up to a density of 600 g/cm$^{3}$ and a…
In this thesis, I discuss several basic science studies in the field of energy materials using neutron scattering as a probe for the lattice dynamics. To enable understanding of neutron scattering spectra, I also use computational and…
Physical foundations of adiabatic and nonadiabatic electronics of materials are considered in this article. It is shown the limitation of adiabatic approach to electronics of materials. It is shown that nonadiabatic physical properties of…
The design of uranium-based thermoelectric materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of…
Carbon nanotubes (CNTs - long tubular carbon nanostructures) belong to the best electron field emitting materials. Based on the experimentally determined electron density in the dual hot filament/DC plasma deposition system the electric…
The finding that electronic conductance across ultra-thin protein films between metallic electrodes remains nearly constant from room temperature to just a few degrees Kelvin has posed a challenge. We show that a model based on a…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
We investigate the aspects of the electron transport in the zigzag graphene nanoribbons (ZGNRs) using the non-equilibrium Green's function (NEGF) formalism. The latter is an esoteric tool in mesoscopic physics and using this tool the…
We calculate thermal conductivity and shear viscosity of nucleons in dense nuclear matter of neutron star cores in the non-relativistic Brueckner-Hartree-Fock framework. Nucleon-nucleon interaction is described by the Argonne v18 potential…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…