Mathematics of Electronic Band Structure Calculations for Lattices with More Than One Atom Per Primitive Cell. Part II. Application to the Cu3Au Structure.

Abstract

In the first report of the series the authors outlined a general procedure for the calculation of electronic band structures. In the present report it is shown how to apply this procedure to the Cu3Au structure. Unsymmetrized and symmetrized trial expansion functions are given and the appropriate integrals are constructed for both the Modified Plane Wave and the Modified Orthogonalized Plane Wave methods. A muffin-tin type potential is used. Diagonalization of the resultant matrices to obtain the final crystal energy levels is discussed. Brief comments are given concerning results of the application of the procedure to Cu3Au and LaSn3. (Author)

Document Details

Document Type
Technical Report
Publication Date
Nov 01, 1971
Accession Number
AD0738556

Entities

People

  • Donald M. Gray

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Band Structures
  • Energy Bands
  • Energy Levels
  • Integrals
  • Mathematics
  • Plane Waves
  • Waves

Readers

  • Calculus or Mathematical Analysis
  • Materials Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene