© 2019 by Claire N. Saunders.


My research investigates the anharmonic transition metal-oxide compound, cuprite. I study how lattice vibrations in solids affect the entropy and free energy in single crystals using computational and experimental tools. In my research, I use several existing codes for electronic structure calculations, real-space chemical bonding calculations, and band unfolding codes, such as VASP, LOBSTER, and BandUp. I also use experimental single crystal inelastic neutron scattering data to provide validation for my computational models. The ultimate goal is to investigate the dynamic interplay between chemical bonding, electronic structure, and the overall anharmonicity of materials at high temperatures.