The goal of my master’s thesis is to find a theoretical explanation for mechanical failure of SiC in power electronic devices. This is accomplished using first-principles density functional theory calculations to determine ...

In this thesis, the author wishes to describe the development and subsequent use of a computational tool that can help analyse the defect-states of the order parameter field that form near ferroelectric phase transitions, within ...

Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity ...

Many heteroepitaxial metal-on-metal systems reconstruct into patterns of alternating domains of stacking faults separated by partial misfit dislocations. Here, we use two approaches to investigate the question of whether ...

The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...

We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...

The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...

We have performed ab initio density functional theory calculations to investigate the formation energy and the effects of low dimensionality and reduced coordination on the magnetic properties of pseudomorphically grown ...

Ab-initio density functional theory calculations are performed to study how the structure and lattice dynamics of the Ag(111) surface change with temperature. It is found that the interlayer spacings near the surface ...