PD Dr.
Rossitza Pentcheva
Computational Materials Science Group
Member of the Crystallography Section since April 2002
Overview
At the surfaces and interfaces of transition
metal oxides (TMO) charge neutrality is disrupted. This leads to a
multitude of unexpected phenomena that differ substantially from
the behavior of the corresponding bulk materials. Our aim is to
gain microscopic understanding of the mechanisms of charge
accommodation and stabilization as well as the structure-property
relation using state-of-the-art quantum mechanical simulations
based on density functional theory (DFT). In order to reach the
time and length scales relevant in surface science experiments or
to predict the properties of materials at finite temperatures and
pressures we combine DFT with concepts from statistical mechanics
and/or thermodynamics. The systems we study are relevant both for
technological applications e.g. in spintronics, catalysis and in
earth and environmental sciences. In the structural determination
of complex oxide surfaces and interfaces we collaborate closely
with the surface crystallography group of Prof. W. Moritz.
