Lattice-dynamical applications to crystallographic problems: consideration of the Brillouin zone sampling

In lattice-dynamical calculations, especially of crystallographic temperature factors and thermodynamic functions, a considerable saving of computing time can be obtained by a suitable choice and sampling of the first Brillouin zone. To this purpose, an uneven sampling is proposed and examples of its advantages are given. For a convenient use of this sampling, 'unconventional' Brillouin zones are adopted: in most cases, simplifications due to crystal symmetry can be made.