Rare Earth Ion-Host Lattice Interactions. 1. Point Charge Lattice Sum in Scheelites,
Abstract
The procedure for performing a point charge lattice sum in scheelite-type crystals (including zircon structure crystals) is discussed, and convergence of the sums for various A(nm) is investigated. It is concluded that including charges only within a given radius (spherical sums) gives faster convergence than rectangular sums. Spheres of radii 25A and 70A are sufficient for A(nm) with n > or = 3 and n = 2, respectively. A listing of a Fortran computer program that performs the spherical sums is given, and the results for several scheelite and zircon structure crystals are given. Explicit expressions for associated Legendre polynomials, P(nm), for n < or = 9 are also included for reference. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1973
- Accession Number
- AD0776330
Entities
People
- C. A. Morrison
- Nick Karayianis
Organizations
- Harry Diamond Laboratories