Studies on the Microwave Optics of Ionic Molecular Solids

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Mar 15, 2002
Accession Number
ADA413643

Entities

People

  • John R. Hardy

Organizations

  • University of Nebraska–Lincoln

Tags

Communities of Interest

  • Advanced Electronics
  • Air Platforms
  • Human Systems

DTIC Thesaurus Topics

  • Band Structures
  • Chemical Synthesis
  • Chemistry
  • Electro-Optics
  • Electron Gas
  • Electrons
  • First Principles Calculations
  • High Temperature
  • Materials
  • Materials Science
  • Military Research
  • Molecular Dynamics
  • Phase Diagrams
  • Phase Transformations
  • Physics
  • Quantum Chemistry
  • Transition Temperature

Fields of Study

  • Chemistry
  • Materials science

Readers

  • Polymer Science and Technology
  • Surface Engineering/Surface Coating Technology.
  • Technical Research and Report Writing.

Technology Areas

  • Microelectronics
  • Quantum Computing