Authors: Laura Jeniski, Venkata Chaluvadi, and Dr. Rachel Getman
Faculty Mentor: Dr. Rachel Getman
College: College of Engineering, Computing, and Applied Sciences
Ferrites are iron oxide nanoparticles with substituted transition metals which are used in a variety of applications including computers, motors, and magnetic hyperthermia. The specific ferrite examined was M(x)Fe(3-x)O4 where M= Co and x = 1. Unfortunately, M(x)Fe(3-x)O4 where M= Ni, Cu, and Mn and x=1 could not be examined due to computational restraints. We used the VASP code to calculate the magnetizations and energies of the ferrite structures. In this experiment, the mixing flags (AMIX), space that projection operators use (LREAL), and method VASP uses to determine the initial charge density (ICHARG flag) were manipulated. Across the examined ferrites, the various ICHARG values, including no value, reflected no change in the magnetic moment, energy, or number of convergence steps. When changing the AMIX flags to the default setting, the energy increased by 4 eV and magnetic moment decreased by 10μB. When the LREAL flag was ‘On’, the energy increased by 10 eV thus destabilizing the compound. From this study, we concluded that the ICHARG flag should be commented out, LREAL should be set to True, and the AMIX flag should be the same as the control group to optimize the procedure.
Laura Jeniski 2020 Undergraduate Research Symposium
