Crystal Orbital Overlap Population and X‑ray Absorption Spectroscopy

We present an extension of an ab initio numerical tool calculating X-ray absorption spectroscopies and crystal orbital overlap populations at the same time. Density functional theory is used to calculate the electronic structure in both occupied (valence to core X-ray emission spectroscopy) and nono...

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Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (29), p.6111-6118
Hauptverfasser:	Diaz-Lopez, Maria, Guda, Sergey A, Joly, Yves
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory Condensed Matter Materials Science Physics
Online-Zugang:	Volltext
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