During my undergraduate degree, I worked with Dr. Blair Tuttle and some other students on a project focusing on a perovskite material. We mainly wanted to look at the formation of point defects in Rb3Sb2I9 and see how they compare to the experimental results. We used VASP to perform first-principle calculations on the material. We then expanded the project by determining interstitial locations and making defect cells to perform calculations. We included some correction energies to account for periodic cell boundries and the "zero-state" of VASP. The paper including all of the results is in the process of being published.
At Univeristy of Toledo, I used my experience from my other research to complete some other calculations. At Utoledo I learned how to use SQS to generate randomized cells, perform calculations to determine optical properties of materials, and create doped cells. There was also the opportunity to give speeches and learn more about experimental methods in the field of photovoltaics. The remainng portion of the paper is being worked on at Toledo.
Throughout my research, I was working on code to gnerate files and analyze defect results. All of this is loacted on my github and includes a guide in how to use them. There is a variety of codes involving both python and bash. Most of the codes have been adapted to work in the termincal of Unix/Linux machines. Below is a link to the module I'm referring too.