Determination of Contained Functions in the Modified-Plane-Wave Method of Band Structure Calculation

Abstract

The Modified Plane Wave (MPW) method of calculating electronic band structures is a variational procedure in which the eigenfunctions are linear expansions of atomic-like functions (a.l.f.'s) and plane waves. In Part I it is shown how one uses l character tables in conjunction with the ordinary point group character tables to determine what types of a.l.f.'s are contained in a particular group representation. Examples are given using the Cu3Au and CsCl structures. In Part II a perturbation involving a change in lattice symmetry is introduced. Using an example in which the lattice changes from face-centered cubic (fcc) to simple tetragonal, the author shows how to obtain the contained functions for the new lattice.

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Document Details

Document Type
Technical Report
Publication Date
Jul 01, 1974
Accession Number
AD0785515

Entities

People

  • D. M. Gray

Tags

Communities of Interest

  • Air Platforms
  • C4I
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Structures
  • Brillouin Zones
  • Crystal Lattices
  • Crystal Structure
  • Crystals
  • Cubic Lattices
  • Energy Bands
  • Energy Levels
  • Equations
  • Mathematics
  • Notation
  • Numbering Systems
  • Personality
  • Plane Waves
  • Plastic Explosives
  • Quantum Mechanics
  • Solid State Physics

Fields of Study

  • Mathematics

Readers

  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)
  • Materials Science and Engineering.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene