Accession Number:

ADA252399

Title:

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

Descriptive Note:

Corporate Author:

NAVAL SURFACE WARFARE CENTER SILVER SPRING MD

Personal Author(s):

Report Date:

1991-06-15

Pagination or Media Count:

56.0

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.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE