Studies on the Microwave Optics of Ionic Molecular Solids
Final rept. Mar 1997-Dec 2001
NEBRASKA UNIV LINCOLN
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Work carried out under this grant is summarized. In particular, the prediction of a novel ferroelectric material NaCaF3 is described and its predicted properties summarized. First principles calculations on a wide range of ionic molecular solids are summarized. These range from studies on halide perovoskites to work on alkaline earth silicates. In most cases very reasonable accord with experiment is achieved. One notable exception is the class of alkali cyanides which clearly require more sophisticated treatment. The basic theoretical approach is a combination of a Gordon-Kim modified electron gas theory with the quantum chemistry GAUSSIAN code to handle covalently bonded molecular ions. As indicated, this parameter free treatment reproduces experimental phase diagrams with good accuracy.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy
- Radiofrequency Wave Propagation