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

1976; International Union of Crystallography; Volume: 32; Issue: 2 Linguagem: Inglês

10.1107/s0567739476000570

1600-8596

G. Filippini, C. M. Gramaccioli, M. Simonetta, Giuseppe B. Suffritti,

Solid-state spectroscopy and crystallography

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.