Published March 11, 2009 | Version v1
Journal article Metadata-only

Verification of the FEFF simulations to K-edge XANES spectra of the third row elements

Creators

  • 1. SR Center, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan)

Description

Availability of the FEFF simulations to K-edge x-ray absorption near-edge structure (XANES) spectra of the third row elements has been investigated. The FEFF simulations reproduce the spectra from simple substances (Al, Mg, Si, P and S) well, but do not always reproduce those from chemical compounds containing the third row elements. The FEFF simulation has a tendency to underestimate the white line intensity of the XANES spectra in these compounds. This situation is much improved by the Z+1 approach, in which the central atom is replaced by an atom with the atomic number larger by one.

Availability note (English)

Available from http://dx.doi.org/10.1088/0953-8984/21/10/104214

Additional details

Identifiers

DOI
10.1088/0953-8984/21/10/104214;
PII
S0953-8984(09)92419-5;

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
21
Journal Issue
10
Journal Page Range
[6 p.]
ISSN
0953-8984
CODEN
JCOMEL

Conference

Title
1. international workshop on the theoretical calculation of ELNES and XANES
Acronym
TEX2008
Dates
2-4 Jul 2008
Place
Nagoya (Japan)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
41012777
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ABSORPTION; ABSORPTION SPECTROSCOPY; ALUMINIUM; ATOMIC NUMBER; ATOMS; MAGNESIUM; PHOSPHORUS; SILICON; SIMULATION; SPECTRA; SULFUR; VERIFICATION; X RADIATION; X-RAY SPECTROSCOPY
Descriptors DEC
ALKALINE EARTH METALS; ELECTROMAGNETIC RADIATION; ELEMENTS; IONIZING RADIATIONS; METALS; NONMETALS; RADIATIONS; SEMIMETALS; SORPTION; SPECTROSCOPY