Ab initio simulation of core-hole effects on the X-ray absorption near edge structure of GaP

2009 ◽  
Vol 404 (12-13) ◽  
pp. 1643-1647 ◽  
Author(s):  
Quan Li ◽  
Hongbo Wang ◽  
Yang Xia ◽  
Tian Cui ◽  
Yanming Ma ◽  
...  
Keyword(s):  
Ab Initio ◽  
Core Hole ◽  
Edge Structure ◽  
Ab Initio Simulation ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure

2016 ◽  
Vol 18 (29) ◽  
pp. 19621-19630 ◽  
Author(s):  
Janis Timoshenko ◽  
Atal Shivhare ◽  
Robert W. J. Scott ◽  
Deyu Lu ◽  
Anatoly I. Frenkel
Keyword(s):  
Ab Initio ◽  
Metal Nanoparticles ◽  
Local Structure ◽  
Heterogeneous Catalysts ◽  
Edge Structure ◽  
X Ray ◽  
Metal Impurities ◽  
Local Environments ◽  
X Ray Absorption ◽  
Xanes Analysis

XANES analysis guided by ab initio modeling is proposed for refinement of local environments around metal impurities in heterogeneous catalysts.

New developments in the theory and interpretation of X-ray spectra based on fast parallel calculations

2002 ◽  
Vol 10 (1) ◽  
pp. 43-45 ◽  
Author(s):  
J. J. Rehr ◽  
A. L. Ankudinov
Keyword(s):  
Ab Initio ◽  
Structural Biology ◽  
Significant Progress ◽  
Edge Structure ◽  
New Developments ◽  
X Ray ◽  
The Past ◽  
Current State ◽  
X Ray Absorption ◽  
Made In

There has been dramatic progress over the past decade both in theory and inab initiocalculations of X-ray absorption fine structure. Significant progress has also been made in understanding X-ray absorption near-edge structure (XANES). This contribution briefly reviews the developments in this field leading up to the current state. One of the key advances has been the development of severalab initiocodes such asFEFF, which permit an interpretation of the spectra in terms of geometrical and electronic properties of a material. Despite this progress, XANES calculations have remained challenging both to compute and to interpret. However, recent advances based on parallel Lanczos multiple-scattering algorithms have led to speed increases of typically two orders of magnitude, making fast calculations practicable. Improvements in the interpretation of near-edge structure have also been made. It is suggested that these developments can be advantageous in structural biology,e.g.in post-genomics studies of metalloproteins.

STUDY OF ELECTRONIC STRUCTURE OF MgB2 BY MULTIPLE-SCATTERING CALCULATIONS OF B K-EDGE XANES

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1605-1612
Author(s):  
ZIYU WU ◽  
N. L. SAINI ◽  
A. BIANCONI
Keyword(s):  
Multiple Scattering ◽  
Density Of States ◽  
Core Hole ◽  
Edge Structure ◽  
X Ray ◽  
The Core ◽  
Al Substitution ◽  
Band Structure Calculations ◽  
X Ray Absorption ◽  
Structure Calculations

The MgB 2 system is studied by self consistent multiple-scattering calculations at the B K-edge X-ray absorption near edge structure (XANES). We find that the features in the B K-edge XANES are strongly affected by medium and long range order with large influence of the core hole potential suggesting that the band structure calculations are not enough to provide a quantitative interpretation of the spectral features. We have investigated evolution of density of states in the conduction band as a function of Al substitution in place of the Mg. The results are consistent with the fact that the Al substitution influences mainly the density of states in the B σ-band and hence suppresses the superconductivity.

scholarly journals Core-hole effects on theoretical electron-energy-loss near-edge structure and near-edge x-ray absorption fine structure of MgO

2000 ◽  
Vol 61 (3) ◽  
pp. 2180-2187 ◽  
Author(s):  
Teruyasu Mizoguchi ◽  
Isao Tanaka ◽  
Masato Yoshiya ◽  
Fumiyasu Oba ◽  
Kazuyoshi Ogasawara ◽  
...  
Keyword(s):  
Fine Structure ◽  
Energy Loss ◽  
Electron Energy ◽  
Core Hole ◽  
Edge Structure ◽  
X Ray ◽  
Absorption Fine ◽  
Electron Energy Loss ◽  
X Ray Absorption

Ab Initio XAFS and XANES Standards

1993 ◽  
Vol 307 ◽  
Author(s):  
J. J. Rehr ◽  
S. I. Zabinsky ◽  
R. C. Albers
Keyword(s):  
Fine Structure ◽  
Ab Initio ◽  
Multiple Scattering ◽  
State Of The Art ◽  
Experimental Measurements ◽  
Edge Structure ◽  
X Ray ◽  
Coordination Numbers ◽  
X Ray Absorption ◽  
Better Than

ABSTRACTAb initio x-ray-absorption fine structure (XAFS) and x-ray-absorption near edge structure (XANES) standards are developed for molecules and solids. These standard XAFS spectra are obtained from ab initio XAFS calculations, using an automated code, FEFF, which we have extended to include multiple-scattering (MS) and XANES calculations. Our treatment is based on state-of-the-art curved-wave MS theory. Sample results are presented and compared with experiment. We find that these theoretical standards are comparable with experimental measurements, yielding distance determinations better than 0.02 Å and coordination numbers better than 20%. Our approach also gives a new MS interpretation of the σ* shape-resonances in XANES.

scholarly journals Experimental and ab initio investigations of the x-ray absorption near edge structure of orthorhombic LuMnO3

2012 ◽  
Vol 100 (25) ◽  
pp. 252901 ◽  
Author(s):  
Y. Hu ◽  
C. N. Borca ◽  
E. Kleymenov ◽  
M. Nachtegaal ◽  
B. Delley ◽  
...  
Keyword(s):  
Ab Initio ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Hydrogenated carbon nanotubes: x-ray absorption spectroscopy and ab initio simulation analysis

2013 ◽  
Vol 430 ◽  
pp. 012025
Author(s):  
M Brzhezinskaya ◽  
G Yalovega ◽  
V Shmatko ◽  
A Klyushin ◽  
E Bogoslavskaya ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Simulation Analysis ◽  
Ab Initio Simulation ◽  
X Ray ◽  
X Ray Absorption
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