Please consider attending the following: MATERIALS ENGINEERING SEMINAR "First-principles Approach to Model Point Defects in Materials and Predict their Corresponding Thermodynamic Transition States" By Saswat Mishra Purdue MSE Preliminary Exam Advisor: Professor Alejandro Strachan ABSTRACT Defects are ubiquitous in materials and affect their physical, structural, chemical, and electrical properties. It is difficult to detect electronic states far from the band edge experimentally, and hence a few defect levels are challenging to characterize. First-principles study of defects can provide crucial insight into the position of these electronic trap states by complimenting experimentally observed states. However, the potential of a charged system under periodic boundary conditions diverges. Various techniques have been suggested to model charged defects using density functional theory (DFT), which use approximations to determine the energy. These approximations introduce spurious effects and taint the result, which can be corrected using various schemes. This work aims to compare two such correction schemes applied to a simple Silicon vacancy system and comment upon the predictability of the approaches. Date: Thursday, December 12, 2019 Time: 9:00 A.M. Place: ARMS 1103