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

Lattice-dynamical applications to crystallographic problems: consideration of the Brillouin zone sampling
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晶格动力学在晶体学问题中的应用：布里渊区采样的考虑

DOI：
10.1107/s0567739476000570
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发表时间：
1976
期刊：
Acta Crystallographica Section A
影响因子：
--
通讯作者：
G. B. Suffritti
G. B. Suffritti
中科院分区：
--
文献类型：
--
作者：
G. Filippini;C. M. Gramaccioli;M. Simonetta;G. B. Suffritti

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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.