Pseudopotential Band Calculations along a High-Symmetry Axis. Part 1. Central Potential and the (111) Direction

Abstract

A method for band structure calculations along a high-symmetry axis is introduced in this report. It entails a cylindrical coordinate multipole expansion of the wave function and an exact reduction of the three-dimensional Schrodinger equation into a set of one-dimensional wave equations for the multipoles. Group theoretic considerations and energy arguments imply good convergence, regardless of the unit-cell extension along the high-symmetry direction. Band calculations of a test case, PbSe along the 111 direction, demonstrate the good convergence. This method is expected to be particularly useful for structures highly anisotropic along a high-symmetry axis, e.g., superlattices.

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Document Details

Document Type
Technical Report
Publication Date
Jun 15, 1991
Accession Number
ADA252399

Entities

People

  • D. Y. Agassi
  • J. B. Restorff

Organizations

  • Naval Surface Warfare Center

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Band Gaps
  • Band Structures
  • Bessel Functions
  • Brillouin Zones
  • Crystal Structure
  • Differential Equations
  • Energy Bands
  • Geometry
  • Plastic Explosives
  • Quasiparticles
  • Schrodinger Equation
  • Standards
  • Three Dimensional
  • Triangles
  • Two Dimensional
  • Wave Equations
  • Wave Functions

Readers

  • Calculus or Mathematical Analysis
  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)
  • Quantum Chemistry