Pseudopotentials and Structure-Property Relationships in the Solid State.

Abstract

The dielectric theory of Phillips and Van Vechten defines crystalline ionicity in terms of optical properties and predicts first-order structural phase transitions. Their approach, while very successful, is, nonetheless, empirical and has yet to be justified via an ab initio quantum mechanical approach. We present such an apprach for examining the relationship between spectroscopic crystal ionicity and spatial structure. We demonstrate that the structural predictions based on ionicity scales derived from the dielectric theory are consistent with a microscopic point of view. Pseudopotential radii are used to sort ternary systems. By and large the sorting is only slightly better than that found using ionic radii, although the use of a third parameter allows sorting of the spinel and Cr3S4 types. Keywords: Crystal structures, Pressure structures, Solids stability.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 1986
Accession Number
ADA166385

Entities

People

  • Jeremy K. Burdett

Organizations

  • University of Chicago

Tags

Communities of Interest

  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Facilities
  • Band Structures
  • Chemistry
  • Crystal Structure
  • Energy Bands
  • Engineering
  • Inorganic Materials
  • Marine Corps
  • Materials
  • Materials Laboratories
  • Materials Science
  • Mechanical Engineering
  • Military Research
  • Naval Warfare
  • Optical Properties
  • Phase Transformations

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Quantum Computing