Chapter

Application to Core Level Spectroscopy

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/9780199575800.003.0011
Application to Core Level Spectroscopy

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Within the last quarter of a century, there have been tremendous developments in experimental probes for the unoccupied states of solids and molecules using either photons or electrons. The theory and practice of x-ray absorption near edge structure (XANES) and electron energy loss near edge structure (ELNES) spectroscopy are well documented. These advancements have been facilitated by the availability of high intensity x-ray sources offered by many synchrotron radiation centers (SRC), high resolution transmission electron microscopy (HRTEM), and scanning transmission electron microscopy (STEM) in conjunction with electron energy loss spectroscopy (EELS). This chapter discusses the supercell OLCAO method which has been applied to a large number of ELNES/XANES spectral calculations on pure and defect structure containing materials.

Keywords: XANES; ELNES; Supercell OLCAO method; spectral imaging; further development and applications

Chapter.  10479 words.  Illustrated.

Subjects: Condensed Matter Physics

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