Jess Stausholm-Møller

TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.

TL;DR: An important result of this investigation is that regardless of which structural defect is the origin of the gap states, at U=2.5 eV, these states are found to have their mean energies within a few hundredths of an eV from 0.94 eV below the conduction band minimum.

TL;DR: In this paper, the structure and activity of extended defects namely monoatomic steps on (1x1)-TiO2(110) surfaces were investigated and the two most stable and step edges were considered.

TL;DR: It is argued that strands can form particularly easy on stepped surfaces because building material is available at step sites and these adstructures are shown to be more stable than an equivalent amount of bulk defects such as Ti interstitials.

TL;DR: It is found that under conditions of stoichiometry the reconstructed <111> steps should be more than twice as abundant as oxygen terminated <001> steps.