Self-consistent aspects of x-ray absorption calculations

We implemented a self-consistent, real-space x-ray absorption calculation within the FDMNES code. We performed the self-consistency within several schemes and identified which one is the most appropriate. We show a method that allows a rigorous setting of the Fermi level and thus an estimation of th...

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Veröffentlicht in:	Journal of physics. Condensed matter 2009-08, Vol.21 (34), p.345501-345501 (11)
Hauptverfasser:	Bunău, O, Joly, Y
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed Matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Exact sciences and technology Materials Science Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation Other interactions of matter with particles and radiation Physics X-ray absorption and absorption edges
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