Research Overview

The research within our group covers large parts of the condensed-matter theory, with focus on surfaces physics and chemistry. Our aim is to understand the fundemental aspects of the properties of surfaces, molecules, and their interactions.

Current Research

The current research projects within the group are:

Self-Assembled Monolayers (SAM):
The interaction between organic materials and solid surfaces have been extensively studied because of the broad range of industrial applications. Despite the overall agreement about the process, there are disagreement regarding the structure and the nature of bondings. Here by applying state-of-art first principles calculations based on DFT we investigate different SAM systems.

Oxidation process
The adsorption behavior of oxygen molecule on metal surfaces is under investigation in order to describe the mechanism behind the oxidation process of metals, which is an important process in corrosion and catalysis. As a first step the initial stages of adsorption of oxygen molecule on metals such as Al and Rh were considered and important steps towards a detail understanding of this process have been taken.

Stress in Materials:
Stress fields play an important role in linking the physical properties of materials with the behavior of their microstructure. This concept is true at quantum mechanical scales as well. Traditional quantum stress field formulations are non-unique. This has inhibited the understanding of stress at the quantum scale and its effect on atomic structural phenomona. By developing a gauge invariant theory of quantum stress fields, we have taken an important step in rigourously investigating these issues.

Pseudopotential Design:
We are working to create a database of OPIUM generated pseudopotentials In both the LDA and GGA format.The LDA potentials are those that we use to study oxides, so the reference configurations are the preferred oxidation states in a perovskite lattice. The GGA potentials are closer to neutral so as to study bulk metals and surface adsorption phenomena.