This thesis presents the results of quantum-mechanical first principles calculations
of optical, electronic and mechanical properties of organic molecules and solids, which have
diverse potential applications such as photovoltaics, flexible electronics, and mechanical
catalysts with applications in force sensors and self-healing materials.
The electronic and optoelectronic properties of organic thin...
Crystals of CdF₂:In and CdF₂:Ga reduced in a cadmium vapor exhibit unusual
metastable properties that can be explained by a "negative U" model. This work
uses NMR to investigate this model for CdF₂:Ga and CdF₂:Ga,Y and compare the
results to optical measurements. Temperature dependent relaxation measurements
were done on ¹¹³Cd...
Local field effects on the dielectric properties of solids have
been studied for three-dimensional and two-dimensional crystals by
using two kinds of dipole models: an atomic dipole model in which
dipoles coincide with atom sites and a bond dipole model in which
dipoles are placed along bond directions. Local fields...