Computational and Experimental Studies of Ca12Al14O33, Mayenite

In this study C₁₂Al₁₄O₃₃ [mayenite] is computationally modeled, synthesized, and compared to literature in order to build a knowledge base for the further study of this compound. It is hoped that this study of mayenite will lead to the development of a new transparent conductive oxide that uses earth abundant elements instead of rare earth elements. For this study polycrystalline mayenite was synthesized using traditional solid-state synthesis techniques, and growth of a single crystal was then attempted. The VASP software package was then used to simulate the compound, both physically and electronically. The results of the simulation were then compared to various literature sources and were found in good agreement. This body of work will form the basis for another researcher to modify the chemistry in a virtual environment before synthesis.