Simple refinements of Brillouin zone integration

Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex crystals convergence may be uneconomically slow. A...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Condensed matter 2000-02, Vol.12 (5), p.549-558
Main Authors: Bruno, J A O, Allan, N L, Barron, T H K
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Heat capacities of solids
Physics
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex crystals convergence may be uneconomically slow. A model for orthorhombic polyethylene is used to show how convergence may be improved (1) at low temperatures by taking successively finer grids close to the origin of reciprocal space, and (2) at all temperatures by using a three- dimensional Simpson's rule.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/12/5/303