Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 9, 2001, Pages

  Merkling, Patrick J ^a   Sánchez Marcos, Enrique ^a   Pappalardo, Rafael R ^a   Muñoz Páez, Adela ^b  

^a UNIVERSITY OF SEVILLE   (Spain)

^b INSTITUTO DE CIENCIA DE MATERIALES DE SEVILLA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM DERIVATIVE; HYDROGEN; OXIDE;

AQUEOUS SOLUTION; ARTICLE; CHAOTIC DYNAMICS; CHEMICAL STRUCTURE; GEOMETRY; HYDRATION; MOLECULAR DYNAMICS; ROENTGEN SPECTROSCOPY; SIMULATION; STRUCTURE ANALYSIS;

EID: 0035449093     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.092201     Document Type: Article

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25. The potential calculations use the Hedin-Lundqvist (H-L) self-energy approximation. Trials with other approximation methods show no significant improvement. It is worth noting that an approximation formed by the Dirac-Fock self-energy for the core + H-L for valence electrons + a constant imaginary part leads to a very similar spectrum. Likewise, the use of a Dirac-Hara + imaginary part of the H-L potential induces a shift of 5 eV in the spectrum with respect to the edge, but without changing the shape of the spectrum.