Chapter 1 provides a tutorial on calculating structures, properties and energies of solid state
chemical systems using ab initio quantum methods. Concepts covering the direct lattice …

The reducibility of bulk metal oxides in which the cation is in its highest oxidation state (MgO,
Sc 2 O 3, Y 2 O 3, TiO 2, m-ZrO 2, m-HfO 2, CeO 2, V 2 O 5, Nb 2 O 5, Ta 2 O 5, WO 3, CrO 3 …

Computational techniques have been applied to study a broad range of chemical and
physical properties of zinc oxide. Both interatomic‐potential and density functional theory …

A theoretical investigation has been carried out to characterize bulk and selected surfaces of
anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G …

The structural and electronic properties of ZnO (101̅0) and (112̅0) surfaces were
investigated by means of density functional theory applied to periodic calculations at B3LYP …

Understanding the method of inducing magnetism and the source of magnetism in two-
dimensional (2D) materials is essential for the development of spintronic devices. Here, we …

Structural and electronic properties of the bulk and relaxed surfaces (TiO2 and PbO
terminated) of cubic PbTiO3 are investigated by means of periodic quantum-mechanical …

The oxide layer spontaneously formed on zinc and an “electrochemically reduced” oxide
has been characterised by a combination of X-ray photoelectron spectroscopy (XPS) and …

Whereas bulk zinc oxide (ZnO) exhibits the wurtzite crystal structure, nanoscale ZnO was
recently synthesized in the rock salt structure by addition of Mg. Using first-principles …

We have investigated at the theoretical Density Functional Theory level the way the work
function of zinc oxide layers is affected upon deposition of self-assembled monolayers …