Electronically Induced Phase Transformations.
Abstract
Our recent development of self-consistent local (spin) density energy band approaches have provided a powerful theoretical/computational tool for determining the electronic structure and properties of complex materials. The importance of charge transfer between constituent atom species has been demonstrated as has its inclusion by means of accurate self-consistent solutions. Some examples of areas in which progress has been achieved include: the high field superconductivity in Chevrel phase compounds; the unusual magnetic and superconducting properties of some C15 compounds including a better understanding of their relationship between the electronic, lattice and superconducting properties of these materials; self-consistent energy band calculations including all electrons and all atoms in the 16 atoms per unit cell of the linear chain transition metal trichalcogenide, TaSe3; and a detailed assessment of theoretical determination of the electron phonon coupling parameter in metals and intermetallic compounds.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 30, 1982
- Accession Number
- ADA127031
Entities
People
- Arthur J. Freeman
Organizations
- Northwestern University