Weapons and Materials Research Directorate Research Areas

Atomistic simulations of semiconductors, oxides, and ceramics.

Advisor: I.G. Batyrev (410-306-4582,sasha.batyrev@us.army.mil)

Key Word: Density Functional Theory, Molecular Dynamics, Point and extended defects, Electrical properties, Mechanical properties, Photovoltaic properties, Doping, Dislocations, Stacking faults

The research opportunity involves quantum mechanical and classical molecular dynamics calculations of wide band gap semiconductors, oxides, and ceramics. First principles calculations are done in Car-Parrinello and Born-Oppenheimer approximations, classical dynamics is done with potentials generated on the basis of DFT calculations. The goal of the simulations is to find an effect of substitutional and interstitial point defects and extended defects (dislocations, stacking faults, and grain boundaries) on electric, photovoltaic and mechanical properties of the materials at normal conditions and at elevated pressure and temperature.