Date of Completion

Spring 5-2-2014

Thesis Advisor(s)

Rampi Ramprasad

Honors Major

Materials Science and Engineering


Materials Science and Engineering | Other Materials Science and Engineering


A systematic first-principles study using density functional theory was performed on dopants in HfO2, a material with great importance as a high-k dielectric. Sixteen dopants were tested, most of which came from the fourth period of the periodic table (K-Ge, Al and Si). The relative stability of the monoclinic, tetragonal, and cubic phases were calculated for HfO2 with each dopant in order to determine which dopants tend to stabilize which phases. It was found that the most important factor in determining relative phase stability of doped HfO2 was the ionic radius of the dopant, where dopants smaller than Hf tend to stabilize the tetragonal phase and dopants larger than Hf tend to stabilize the cubic phase. The results and methods of this study show a viable computational way to select dopants in HfO2 or in other materials.