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Start of funding 01.07.2001
Large-scale calculations of the properties of electronic materials
Prof. Dr. Oleg Pankratov
Friedrich-Alexander-University of Erlangen-Nuremberg
Lehrstuhl für Theoretische Festkörperphysik
Dr. John E. Klepeis
Lawrence Livermore National Laboratory (LLNL)
The atomic structure and energy spectrum of complex electronic materials (silicides, silicon carbide polytypes and silicon quantum dots) are studied theoretically by means of large-scale ab-initio computer calculations. The full-potential and the pseudo-potential computer codes are used as complimentary methods. In addition, the qualitative valence force field models are developed to interpret results and to reveal the character of chemical bonding in silicide materials (PtSi and IrSi). These models should allow to link the mechanical properties (elastic constants) with the electronic structure and bonding specific for silicides. The doping of SiC with different impurities is also studied using ab-initio methods. The calculations should provide the formation energies for different defects and impurity-defect complexes, which are responsible for compensation and diffusion of impurity atoms.