相关论文: Re-understanding of the deformation potential cons…

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…

We compute by Density Functional Theory-Non Equilibrium Green Functions Formalism (DFT-NEGFF) the conductance of bulk Si along different crystallographic directions. We find a ceiling value for the intrinsic mobility of bulk silicon of…

Effective conductivity of a 2D composite corresponding to the regular hexagonal arrangement of superconducting disks is expressed in the form of a long series in the volume fraction of ideally conducting disks. According to our calculations…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

An exact expression for the Drude conductivity in one dimension is derived under the presence of an arbitrary potential. In getting the conductivity the influence of the electric field on the crystal potential is taken into account. This…

We extend the Feynman variational method applied to the parabolic-band Fr\"ohlich (continuum) large polaron~\cite{Feynman1955} to a Holstein (lattice) small polaron, with a parabolic-band. This new theory shows a discrete localisation as a…

Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…

Discrete dislocation plasticity (DDP) calculations are carried out to investigate the response of a single crystal contacted by a rigid sinusoidal asperity under sliding loading conditions to look for causes of microstructure change in the…

Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…

In this paper the effective mass approximation and k.p multi-band models, describing quantum evolution of electrons in a crystal lattice, are discussed. Electrons are assumed to move in both a periodic potential and a macroscopic one. The…

We propose and study theoretically a new mechanism of electron-impurity scattering in doped seminconductors with large dielectric constant. It is based upon the idea of \textit{vector} character of deformations caused in the crystalline…

Single Crystal Elastic Constants (SECs) are pivotal for understanding material deformation, validating interatomic potentials, and enabling crucial material simulations. The entropy stabilized oxide showcases intriguing properties,…

Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…

Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…

A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…

The effective dc-conductivity problem of isotropic, two-dimensional (2D), three-component, symmetric, regular composites is considered. A simple cubic equation with one free parameter for $\sigma_{e}(\sigma_1,\sigma_2,\sigma_3)$ is…

The mobility of electrons and holes in silicon depends on many parameters. Two of them are the electric field and the temperature. It has been observed previously that the mobility in the transition region between ohmic transport and…

We have developed and applied a mobility edge model that takes into account drift and diffusion currents to characterize the space charge limited current in organic semiconductors. The numerical solution of the drift-diffusion equation…

We find that at intermediate temperatures, the metallic temperature dependence of the conductivity \sigma(T) of 2D electrons in silicon is described well by a recent interaction-based theory of Zala et al. (Phys. Rev. B 64, 214204 (2001)).…

Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…