| Autor: |
Diaz-Lopez M; STFC Rutherford Appleton Laboratory, ISIS Facility, Didcot OX11 0QX, U.K.; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot OX11 0DE, U.K.; University Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble 38042, France., Guda SA; The Smart Materials Research Center, Southern Federal University, Sladkova Street 174/28, Rostov-on-Don 344090, Russia.; Institute for Mathematics, Mechanics, and Computer Science, Southern Federal University, Rostov-on-Don 344090, Russia., Joly Y; University Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble 38042, France. |
| Abstrakt: |
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 nonoccupied states ( i.e. , X-ray absorption near the edge structure and X-ray magnetic circular dichroism) and to evaluate the orbital overlap typifying the covalency between neighboring atoms. We show how the different features in the experimental spectra can be correlated to the chemical bonds around the absorbing atoms in several examples including acrylonitrile molecules, rutile TiO 2 , Li 2 RuO 3 high-energy density cathode, ZnO, and anti-ferromagnetic V 2 O 3 . |
