This award supports Professor Koblar Jackson and Adjunct Professor Mark Pederson of Central Michigan University (CMU), together with a US graduate student and a US postdoctoral fellow, to collaborate in materials research with Professor Thomas Frauenheim and others of the Institute of Physics of the Technical University of Chemnitz, Germany. They share an interest in the application of advanced simulation methods to study the properties of materials, but they have expertise in complementary approaches that differ in speed and accuracy. The US participants have expertise in the more accurate first-principles density-functional technique while their German partner is more experienced with the faster density-functional-based tight-binding approach. They propose to apply both methods in three specific projects: (1) a study of passivation of surfaces during chemical vapor deposition, (2) measuring the relative stabilities of defects in crystal lattices and (3) examining the issues related to the stability and reactivity of silicon clusters. Pursuing these applications will require them to develop new methods for predicting infrared and Raman intensities and a new method for calculating surface properties within a first-principles approach. Results of this research will be of significant interest to the surface science community and those studying silicon-based materials.
