Lattice Dynamics of Energy Materials Investigated by Neutron Scattering

Abstract: In this thesis, I discuss several basic science studies in the field of energy materials using neutron scattering as a probe for the lattice dynamics. To enable understanding of neutron scattering spectra, I also use computational and theoretical methods. These methods and neutron scattering in general are discussed in detail in Chapter 2. It is assumed that the reader is familiar with basic quantum mechanics as well as with solid state physics topics including the band theory of electrons, harmonic lattice dynamics, and molecular dynamics. For the unfamiliar reader, the details of electronic structure theory and lattice dynamics that are needed to understand the methods in Chapter 2 are provided in Chapters 3 and 4. In the remaining chapters, these methods are applied to the study of several energy materials: cuprate La2CuO4,(hybrid) solar perovskite CH3NH3PbI3, and thermoelectric clathrate Ba8Ga16Ge30.