Abstract by Lauren Rawlings Davis
Lauren Rawlings Davis
Chemistry and Biochemistry
The Potential Energy Surface of Lithium Niobate
Lithium niobate (LiNbO3) is a ferroelectric crystal with the potential to switch between two polarization states, which suggests exciting applications in the computing speed of electronics. First principles calculations are now helping us to model the potential energy surface of LiNbO3. The potential energy surface is a representation of the forces that hold materials together, providing information about modes, frequencies, and the energy required to make the switch from one polarization to the other. We will detail the method used to map out this potential energy surface and our work in optimizing this process. We are extending our work to learn about the couplings between different modes and using our calculations to model excitations in LiNbO3. All of this work is furthering our understanding and control of LiNbO3.