Chapter

Calculation of Physical Properties Using the OLCAO Method

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/9780199575800.003.0004
Calculation of Physical Properties Using the OLCAO Method

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This chapter lists many of the common physical properties that can be easily calculated using the OLCAO method discussed in Chapter 3. The most fundamental quantities are the band structures, density of states, interatomic bonding, effective charges, and optical excitations. Simple examples obtained by using the OLCAO method are presented here while modern practical applications of such calculations of more complex systems are described in later chapters. The details of how OLCAO is used for core-level spectroscopy are discussed separately in Chapter 11.

Keywords: band structure; density of states; effective charge; bonder order; spin-polarization; scalar relativistic; magnetic properties; optical properties; geometry optimization

Chapter.  7927 words.  Illustrated.

Subjects: Condensed Matter Physics

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