Generation of symmetry coordinates for crystals using multiplier representations of the space groups

Flemming Yssing Hansen

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Abstract

Symmetry coordinates play an important role in the normal-mode calculations of crystals. It is therefore of great importance to have a general method, which may be applied for any crystal at any wave vector, to generate these. The multiplier representations of the space groups as given by Kovalev and the projection-operator technique provide a basis for such a method. The method is illustrated for the nonsymmorphic D36 space group, and the theoretical background for the representations of space groups in general is reviewed and illustrated on the example above. It is desirable to perform the projection of symmetry coordinates in such a way that they may be used for as many wave vectors as possible. We discuss how to achieve this goal. The detailed illustrations should make it simple to apply the theory in any other case.
Original languageEnglish
JournalPhysical Review B
Volume18
Issue number8
Pages (from-to)4015-4038
ISSN2469-9950
DOIs
Publication statusPublished - 1978

Bibliographical note

Copyright (1978) by the American Physical Society.

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