Experimental and Theoretical Study of Microwave-Active Materials
Abstract
Mei and Smith are studying ionic and molecular ionic compounds through a joint theoretical and experimental effort to find materials that will be microwave-active or have some related property, such as ferroelectricity or nonlinear optics. Their theoretical work involves ab initio molecular dynamics calculations based on pair potentials from one of two sources: the Gordon-Kim formalism or the recently developed self-consistent atomic deformation (S CAD) method. They have applied the latter method to several systems (including alkali and alkaline earth halides) to determine values of cell constants, Born charges, dielectric constants, and elastic moduli in order to gauge its efficacy for evaluating other systems not yet examined experimentally. The results to date indicate the SCAD method produces accurate physical parameters. They are also using thin-film techniques to fabricate metastable materials predicted by the theoretical calculations to have useful or interesting properties.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 2001
- Accession Number
- ADA398390
Entities
People
- Robert W. Smith
- Wai-Ning Mei
Organizations
- University of Nebraska Omaha