Related papers: Theory for the electromigration wind force in dilu…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an…
We propose an explanation of anomalies observed in the behavior of deformation hardening of Invars. An extremely strong volume magnetostriction, typical of Invars, results in an enhancement of the exchange contribution to the energy of the…
The mobility of both Fe and Ni atoms in ferromagnetic Fe$_x$Ni$_{1-x}$ alloys ($0.4 \leq x \leq 0.6$) is investigated within the framework of ab initio electronic structure calculations, using the nudged elastic band (NEB) method to…
Metal alloys hold the promise of providing hot carrier generation distributions superior to pure metals in applications such as sensing, catalysis and solar energy harvesting. Guidelines for finding the optimal alloy configuration for a…
We study the motion (translational, vibrational, and rotational) of a diatomic impurity immersed in an electron liquid and exposed to electronic current. An approach based on the linear response time-dependent density functional theory…
This study demonstrates that the transport properties of alkali metals are determined principally by the repulsive wall of the pair interaction potential function. The (hard-wall) Lennard-Jones(15-6) effective pair potential function is…
Artificial confinement of electrons by tailoring the layer thickness has turned out to be a powerful tool to harness control over competing phases in nano-layers of complex oxides. We investigate the effect of dimensionality on transport…
A recently developed Shastry's formalism for energy transport is used to analyze the temporal and spatial behaviors of the energy and heat transport in metals under delta function excitation at the surface. Comparison with Cattaneo's model…
The temperature dependence of the thermal conductivity is linked to the nature of the energy transport at a frequency omega, which is quantified by thermal diffusivity d(omega). Here we study d(omega) for a poorly annealed glass and a…
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
The mobility of dislocations is an important factor in understanding material strength. Dislocations experience a drag due to their interaction with the crystal structure, the dominating contribution at high stress and temperature being the…
Electromigration-induced flow of islands and voids on the Cu(001) surface is studied at the atomic scale. The basic drift mechanisms are identified using a complete set of energy barriers for adatom hopping on the Cu(001) surface, combined…
The mixed alkali or mixed mobile ion effect in glasses manifests itself by strong nonlinear variations of ionic transport properties upon mixing of different types of mobile ions. We develop a theory for this effect based on thermally…
An analysis of the processes of plastic deformation and acoustic relaxation in a high-entropy alloy Al$_{0.5}$CoCrCuFeNi was carried out. The following have been established: dominant dislocation defects; types of barriers that prevent the…
In this thesis, we consider the dynamics of vortices in the easy plane insulating ferromagnet in two dimensions. In addition to the quasiparticle excitations, here spin waves or magnons, this magnetic system admits a family of vortex…
We fabricate electric double-layer field-effect transistor (EDL-FET) devices on mechanically exfoliated few-layer graphene. We exploit the large capacitance of a polymeric electrolyte to study the transport properties of three, four and…
We report on low temperature conductance measurements of gold nanogaps fabricated by controlled electromigration. Fluctuations of the conductance due to quantum interferences and depending both on bias voltage and magnetic field are…