Halliday and Matthiessen’s Construing Experience connection between language and its uses in society. through Meaning (hereafter CETM) is an attempt to Halliday, as the originator of the systemic-functional describe the organisation of English semantics. More tradition in the early 1960s, and Matthiessen are precisely, it is an attempt to set out the abstract currently two (probably the two) ce...

Density functional theory is applied to ion-induced nucleation of polarizable multipolar molecules. The asymmetric nature of the ion–molecule interaction is shown to cause the sign preference in ion-induced nucleation. When the ion–molecule interaction is weak, the observed sign preference is consistent with that of the bare ion–molecule interaction potential and decreases with increasing super...

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. Th...

We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW’s we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically ...

We present a consistent dynamical nucleation theory based on density functional theory. By considering the properties of stable droplets in closed volumes, the height and shape of the barrier to nucleation are calculated. Contributions from fluctuations in the center of mass of the nucleating cluster are taken into account. Forward and backward rates for cluster dynamics are obtained, and nucle...

We present, a systematic theoretical study of the adsorption of Ga, In and N over GaAs (110) surfaces based on parameter-free, self-consistent total energy and force calculations using the density functional theory. We analyzed the changes in the bond-lengths and in the bond-angles before and after deposition, as well as the total energy behaviour with the adsorbate chemical potential variation...

The Ohta-Kawasaki density functional theory of diblock copolymers gives rise to a nonlocal free boundary problem. Under a proper condition between the block composition fraction and the nonlocal interaction parameter, a pattern of a single droplet is proved to exist in a general planar domain. A smaller parameter range is identified where the droplet solution is stable. The droplet is a set whi...

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that—in the absence of adatoms on the first metal layer—subsurface adsorption results in strong lattice distortion which makes it energetically unfavoured. However subsurface sites are significantly stabilised when a sufficient a...

We have studied the mechanisms of giant resonance in 4d photoionization of Eu atoms by density functional theory with the optimized effective potential and self-interaction correction method. The dynamic electron correlation is taken into account by the linear density response method. Our calculated photoionization cross sections in the giant resonance region are in good agreement with experime...

We present a formalism to calculate the macroscopic magnetoelectric monopolization from first principles within the density functional theory framework. An expression for the monopolization in the case of insulating collinear magnetism is derived first in terms of spin-polarized Wannier functions then recast as a Berry phase. We propose an extension to the general, non-collinear case which we i...