Chapter

Application to Complex Crystals

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials

Published in print May 2012 | ISBN: 9780199575800
Published online September 2012 | e-ISBN: 9780191740992 | DOI: http://dx.doi.org/10.1093/acprof:oso/9780199575800.003.0007
Application to Complex Crystals

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This chapter describes application of the OLCAO method to the very loosely defined subject of complex crystals. These materials could also be classified under the previous chapters for insulators or metals. The common theme for the materials under this chapter is that they all have relatively complex structures or they are closely related to those crystals that have complex structures in terms of the number and variety of atoms as well as their geometric configurations. Yet, they are neither non-crystalline material nor are they crystals with defective structures that require complex structural modeling. These are considered separate issues and will be covered in chapters 8, 9, and 10.

Keywords: C60 bulky balls; graphite; graphene; carbon nanotubes; polymeric crystals; organic crystals; Fe-TCNE; Herapathite; bioceramics

Chapter.  9848 words.  Illustrated.

Subjects: Condensed Matter Physics

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