The Dreyer group develops and implements first-principles techniques base on density functional theory to determine the properties of electronic materials. Our approach is to combine basic theories of condensed matter and materials physics [some examples in Panel (a) below] with modern first-principles implementations [examples in Panel (b)]. This often involves developing methods to extract new parameters or properties from such calculations. The results of these calculations are applied in two directions. The first is to explore materials and device properties, either to explain observed behavior, or predict new materials or device designs [Panel (c)]. The second is to develop capabilities to calculate specific signatures that can be compared directly with experimental characterization techniques [Panel (d)].
Some current and previous projects: