Related papers: Exploring the limits of the self consistent Born a…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…
A resolvent formalism is applied to the problem of inelastic scattering of an electron linearly coupled to a set of phonon modes. It is shown how the many phonon mode coupling and excitation can be reduced to a single phonon mode…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
A model is developed describing the energy distribution of quasi-particles in a quasi-one dimensional, normal metal wire, where the transport is diffusive, connected between equilibrium reservoirs. When an ac bias is applied to the wire by…
Recent experiment reports that high thermal conductivity of ~1000 W/mK is observed in cubic boron arsenide crystal (BAs). In order to expand the scope of future applications, we use first-principles calculations to investigate the…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
The paper considers a coupled system of linear Boltzmann transport equations (BTE), and its Continuous Slowing Down Approximation (CSDA). This system can be used to model the relevant transport of particles used e.g. in dose calculation in…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
This work studies scattering-induced elastic wave attenuation and phase velocity variation in 3D untextured cubic polycrystals with statistically equiaxed grains using the theoretical second-order approximation (SOA) and Born approximation…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
In conventional superconductors, the most direct evidence of the mechanism responsible for superconductivity comes from tunneling experiments in which a clear image of the electron-phonon interaction is revealed. The observed structure in…
On the basis of the tight-binding formalism and Green function technique we obtain all the Green functions matrix elements for a biased chain with a linear variation of the electron on-site energy. Their dependence on the system parameters…
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 present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
Criticality in models of correlated electrons emerges in proximity of a low-temperature singularity in a two-particle Green function. Such singularities are generally related to a symmetry breaking of the one-particle self-energy. A…
We develop a formalism for treating coherent wave-packet dynamics of charge and spin carriers in degenerate and nearly degenerate bands. We consider the two-band case carefully in view of spintronics applications, where transitions between…